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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/A).

URI: coremeta4cat:convergence_criteria Alias: convergence_criteria

Inheritance

Applicable Classes

Name Description Modifies Slot
DielectricTensors Dielectric tensor computed from density functional perturbation theory (DFPT).
Characterises the optical and static dielectric response of a material.		 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
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
DFTSettingsMixin Mixin providing plane-wave DFT numerical settings shared by CalculatedProperty
subclasses that are computed with periodic DFT (DielectricTensors,
EquationsOfState, ElectronicStructure, BandGap).		 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
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

Properties

  • Range: String

  • Multivalued: True

  • Recommended: True

Identifier and Mapping Information

Schema Source

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/A).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
is_a: has_qualitative_attribute
slot_uri: coremeta4cat:convergence_criteria
alias: convergence_criteria
domain_of:
- DFTSettingsMixin
- DFT
range: string
recommended: true
multivalued: true
inlined: true
inlined_as_list: true