GridVectors

Table of Contents

1. Brief description

The GridVectors object contains the grid vectors of the employed plane-wave basis set \(\{ G_1, ...,G_n \}\). The set of grid vectors needs to be provided by an interfaced electronic structure theory package and can be read in using the Read algorithm.

- name: Read
  in:
    fileName: "GridVectors.yaml"
  out:
    tensor: GridVectors

2. Specification

An example GridVectors.yaml file is given below.

version: 100
type: Tensor
scalarType: Real64
dimensions:
  - length: 3
    type: Vector
  - length:    819
    type: Momentum
elements:
  type: TextFile
unit: 0.529177249       # =(Bohr^-1/Angstrom^-1)
metaData:
  Gi: [ 0.252561935025589E+01, 0.000000000000000E+00, 0.000000000000000E+00]
  Gj: [ 0.000000000000000E+00, 0.145816657115789E+01,-0.324282236706067E+00]
  Gk: [ 0.000000000000000E+00, 0.000000000000000E+00, 0.972847656107296E+00]

The last three lines correspond to the reciprocal lattice vectors (including the factor \(2\pi\)).

3. Literature

Created: 2022-09-19 Mon 15:00