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. Example: bulk Si cubic cell
  • 1.10. Units
  • 1.11. Command line options
  • 1.12. Run time interaction
• 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. Band structure calculation
  • 4.1. Example: band structure of silicon
  • 4.2. Band structure plot
  • 4.3. User-defined k-point lines
  • 4.4. Standard k-point lines
  • 4.5. Band structure decomposition
  • 4.6. Bravais lattices and irreducible Brillouin zones
• 5. Band unfolding calculation
  • 5.1. Example: band structure of Cu\(_3\)Au
• 6. Berry-curvature
  • 6.1. Introduction
  • 6.2. Example: Graphene/BN
• 7. Boundary conditions (Poisson’s equation)
  • 7.1. Periodic (1)
  • 7.2. Neumann (2)
  • 7.3. Induced Dirichlet (0)
  • 7.4. Open (3)
  • 7.5. External Dirichlet (4)
• 8. DFT+U
  • 8.1. Example: DOS of nickel oxide
• 9. Density of states calculation
  • 9.1. Example: DOS of nickel
  • 9.2. Example: PDOS of graphene
  • 9.3. Example: LDOS of graphene
• 10. DFPT
  • 10.1. Preparing the ground state data
  • 10.2. Ion-clamped dielectric tensor
  • 10.3. Dynamical matrix and Born effective charges
  • 10.4. Phonon band structure
  • 10.5. Phonon density of states
  • 10.6. Infrared region optical properties
  • 10.7. The Raman spectrum and non-linear optical susceptibility
  • 10.8. Metals
  • 10.9. Electron-phonon interaction
• 11. Hybrid functionals
  • 11.1. Example: diamond band gap
• 12. Mulliken charge calculation
  • 12.1. Example: Mulliken populations of AlP
  • 12.2. Analysis of the Mulliken populations
• 13. Linear combination of atomic orbitals (LCAO)
  • 13.1. Example: band structure of silicon
• 14. Parallel calculation
  • 14.1. CPU
  • 14.2. GPU
• 15. Phonon calculation (finite displacement)
  • 15.1. Example: silicon
  • 15.2. Example: black phosphorus
• 16. Potential calculation
• 17. Structure relaxation calculation
  • 17.1. Example: Si crystal bond length
  • 17.2. Constrained relaxation
• 18. Spin-DFT
  • 18.1. Collinear spin
  • 18.2. Example: iron
  • 18.3. Non-collinear spin
  • 18.4. Example: chromium trimer
• 19. Scanning Tunneling Microscopy
  • 19.1. Introduction
  • 19.2. Example: graphene sample/tungsten tip
• 20. Wannier function calculation
  • 20.1. Example: MLWF of FCC copper