Conventions and File Formats

Table of Contents

• Conventions
  • Units
• File formats
  • Position file
  • Material file
  • Next-nearest-neighbors hopping parameter file
  • Lattice file
  • Orbital file
  • Potential file
  • Coulomb matrix element file
  • Single-particle dipole file
  • Single-particle spin file

Conventions

Units

The numerical values of variables in QNANO are usually given in units of nanometer (nm) for distances and electronvolt (eV) for energies.

Some three-dimensional vectors are also specified in terms of "lattice units" (LU). To calculate their equivalents in Cartesian coordinates, multiply the 3 components with the respective primitive vectors of the underlying lattice (primitive vectors from lattice file; the n-th primitive vector is scaled by the n-th number in the parameter "lattice_constants" in a materialfile).

File formats

Position file

Material file

Next-nearest-neighbors hopping parameter file

Lattice file

Orbital file

Potential file

Coulomb matrix element file

Single-particle dipole file

Single-particle spin file