Slot: convergence_criteria

Convergence thresholds applied during self-consistent field (SCF) and/or

geometry optimisation (e.g. energy < 1e-5 eV, forces < 0.02 eV/Å).

URI: coremeta4cat:convergence_criteria Alias: convergence_criteria

Applicable Classes

Name	Description	Modifies Slot
DFTSettingsMixin	Mixin providing plane-wave DFT numerical settings shared by CalculatedProperty subclasses that are computed with periodic DFT (DielectricTensors, EquationsOfState, ElectronicStructure, BandGap).	no
DFT	Density functional theory — a quantum mechanical method for calculating the electronic structure of atoms, molecules, and periodic solids. The most widely used ab initio method in computational catalysis.	no
BandGap	Electronic band gap and its character (direct/indirect), with optional many-body (GW) or excitonic corrections. Critical for photocatalyst and semiconductor catalyst screening.	no
DielectricTensors	Dielectric tensor computed from density functional perturbation theory (DFPT). Characterises the optical and static dielectric response of a material.	no
ElectronicStructure	Electronic band structure and density of states, characterising the electronic properties of a catalyst relevant to activity descriptors (d-band centre, band gap, Fermi energy).	no
EquationsOfState	Equation of state relating energy (or enthalpy) to volume, fitted to a parametric model (e.g. Birch-Murnaghan). Used to extract equilibrium volume, bulk modulus, and its pressure derivative.	no

Properties

• Range: String

• Multivalued: True

Identifier and Mapping Information

Schema Source

• from schema: https://w3id.org/nfdi4cat/coremeta4cat

Mappings

Mapping Type	Mapped Value
self	coremeta4cat:convergence_criteria
native	coremeta4cat:convergence_criteria

LinkML Source

name: convergence_criteria
description: 'Convergence thresholds applied during self-consistent field (SCF) and/or

  geometry optimisation (e.g. energy < 1e-5 eV, forces < 0.02 eV/Å).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: coremeta4cat:convergence_criteria
alias: convergence_criteria
domain_of:
- DFTSettingsMixin
- DFT
range: string
multivalued: true