Welcome to EDI point-defect documentation!

EDI is a software that performs first principle calculation of Electron-Defect Interaction. It is based on DFT, and supports postprocessing of charge carrier mobility calculation. Here we show the document for point-defect case.

• Introduction
  • Background
  • Softare
  • Methodology
  • Capabilities
  • Reference
• Installation
  • Download
  • Prerequisites
  • Compile Quantum Espresso
  • Compilation
  • Uninstall
  • Compiling the documentation
  • Installation instructions for specific systems
    • Ubuntu
    • Lonestar 6
    • Anvil
• Input
  • Input file
  • Input parameters
    • QE parameters
    • Energy alignment
    • K point sampling
    • Neutral defect perturbtation potential
  • Transport module input parameters
• Usage
  • Running
  • Parallelization level
  • Optimization and scaling
  • Postprocessing
  • Calculating mobility
• Tutorial
  • Create the supercell structures
  • Calculate the perturbation potential from supercell structures
  • Generate the needed k points
  • Calculate wavefunctions from unitcell structures
  • Calculate EDI matrix element
  • Postprocessing to get transport properties
• Development
  • Future functionality
  • Contribution

Note

This project is under active development.