conquest/docs/tutorials/README.md

This directory contains tutorials for various aspects of CONQUEST.

• Static
  • Introduction (input, output, SCF)
  • Parameters to converge
  • Analysis: DOS, charge and orbital densities
• Structural relaxation
  • L-BFGS
  • CG
  • Quenched MD
  • Cell optimisation
• Molecular dynamics
  • NVE
  • NVT with SVR
  • NVT with NHC
  • NPT with SVR/PR
  • NPT with NHC
  • Continuing a run
• Basis sets
  • LFD and self-consistency
  • Optimisation
• Advanced topics
  • Spin initialisation
  • Linear scaling