Getting started

The following sections explain and demonstrate basic usage of the RESCU functions.

• 1. Input file format
  • 1.1. Pseudopotentials
  • 1.2. Numerical atomic orbitals
  • 1.3. Element
  • 1.4. Pseudopotentials database
  • 1.5. Geometry
  • 1.6. Simulation parameters
  • 1.7. Input syntax
  • 1.8. Calculation type
  • 1.9. Units
  • 1.10. Command line options
  • 1.11. Run time interaction
  • 1.12. Example: bulk Si cubic cell
• 2. Output files guidelines
  • 2.1. General output
  • 2.2. Units
  • 2.3. Output control
  • 2.4. Grids
  • 2.5. Arrays
  • 2.6. Normalization
  • 2.7. Atomic orbitals information
  • 2.8. Real spherical harmonics
• 3. Accuracy
  • 3.1. Grid resolution
  • 3.2. Brillouin zone sampling
  • 3.3. Pseudopotentials
  • 3.4. Atomic orbital basis
• 4. k-point paths and Bravais lattices
  • 4.1. User-defined k-point lines
  • 4.2. Standard k-point lines
  • 4.3. Bravais lattices and irreducible Brillouin zones
• 5. Boundary conditions (Poisson’s equation)
  • 5.1. Periodic (1)
  • 5.2. Neumann (2)
  • 5.3. Induced Dirichlet (0)
  • 5.4. Open (3)
  • 5.5. External Dirichlet (4)
• 6. Linear combination of atomic orbitals (LCAO)
  • 6.1. Example: band structure of silicon
• 7. Parallel calculation
  • 7.1. CPU
  • 7.2. GPU
• 8. Potential calculation
• 9. Scanning Tunneling Microscopy (Bardeen’s formalism)