Tutorials

Want to use twod_materials to characterize your own materials? Check out some tutorials on how to get started!

Before running these examples, don’t forget to configure your config.yaml file according to your system’s specific paths and queue system.

• The Stability Module
  • Basic Relaxation
  • Finding and relaxing competing phases
  • Calculating a material’s hull distance
  • Plotting hull distances
• The Electronic Structure Module
  • The Basics
    • Running band structure calculations
    • Plotting DOS and band structures
    • Finding and plotting band edges
  • Advanced Stuff
    • Calculating effective masses
    • Finding Dirac nodes
    • Rashba spin texture
• The Pourbaix Module
  • Plotting a Pourbaix diagram
  • Calibrating the Pourbaix Module to a new parameter set
• The Friction Module
  • Mapping the gamma surface
  • Running normal force calculations
  • Calculating normallateral forces and the coefficient of friction
  • Plotting your data
• The Intercalation Module
  • Ion injection
  • Plotting phase diagram and voltages
• The Magnetism Module