Contents

• Introduction
  • What is this all about?
  • Menus
  • Miscellaneous
  
  
• Utility tetr
  • What it can do
  • Installation and general information
  • Menus in tetr
  • Getting started
  • Symmetry
    • A note about symmetry
  • Detailed description of options in tetr
    • Main menu
    • B - Generate supercell geometry from scratch
    • Pc - Generate primitive cell from space group symbol
    • Cl - Build up a cluster from the lattice
    • M - Complex cell modifications
    • KP - k-points generation
    • Ew - Coulomb potential inside the unit cell
    • Calculation of phonons (atomic vibrations)
    • Representation/visualisation
    • PE - PES: move atoms keeping the symmetry
    • Miscellaneous menus
  • Scripting capabilities of tetr
  
  
• Utility lev00
  • What it can do
  • Installation and general information
  • Main definitions
  • A note on calculating electronic DOS
  • A note on calculating volume integrals
  • Detailed description of options of lev00
    • Main menu
    • Calculation of the DOS
    • Studying the partial or total charge/spin density
    • General linear combination of charge densities
    • Search for the surface states
  
  
• Working with VASP
  • tetr and VASP
  • lev00 and VASP
    • Utility do_param
    • What to do for the proper DOS/LDOS calculation ?
    • What to do for processing the electronic/spin/partial density or electrostatic potential?
  
  
• Working with SIESTA
  • tetr and SIESTA
  • lev00 and SIESTA
    • Utility get_param_siesta
    • What to do for processing the electronic/spin density?
  
  
• Working with old academic version of CASTEP
  • CASTEP
  • Utilities used by CASTEP
    • Utility check
    • Utility take
    • Utilities lev1 (old) and lev2 (new)
    • How to split a large job into a set of smaller jobs. Utility sum
  
  
• Miscellaneous
  • Limitations and parameters of the package
  • Bugs and comments
  • Enjoyed?
  
  
• Bibliography
• About this document ...