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 \(2\pi\)).