Slot: kq_point_mesh
k/q-point mesh for phonon Brillouin zone sampling (e.g. "8x8x8").
Distinct from the electronic k-point mesh.
URI: coremeta4cat:kq_point_mesh Alias: kq_point_mesh
Inheritance
- has_qualitative_attribute
- kq_point_mesh
Applicable Classes
| Name | Description | Modifies Slot |
|---|---|---|
| PhononDispersion | Phonon dispersion relations computed from interatomic force constants, providing access to vibrational frequencies, thermodynamic quantities, and dynamical stability (imaginary modes). |
no |
Properties
-
Range: String
-
Multivalued: True
-
Recommended: True
Identifier and Mapping Information
Schema Source
- from schema: https://w3id.org/nfdi4cat/coremeta4cat
Mappings
| Mapping Type | Mapped Value |
|---|---|
| self | coremeta4cat:kq_point_mesh |
| native | coremeta4cat:kq_point_mesh |
LinkML Source
name: kq_point_mesh
description: 'k/q-point mesh for phonon Brillouin zone sampling (e.g. "8x8x8").
Distinct from the electronic k-point mesh.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
is_a: has_qualitative_attribute
slot_uri: coremeta4cat:kq_point_mesh
alias: kq_point_mesh
domain_of:
- PhononDispersion
range: string
recommended: true
multivalued: true
inlined: true
inlined_as_list: true