Tutorials

Config of eDFTpy script

• Run eDFTpy with input files

DFTpy

• DFTpy: Density Functional Theory with Python

QUANTUM-ESPRESSO

• QEpy: Quantum ESPRESSO Python interface

sDFT using eDFTpy

• Optimization of Density
  • Input Files
  • Running eDFTpy
  • Output Files
• Optimization of Density with Heterogeneous susbsystems
  • Input Files
  • Running eDFTpy
  • Output Files
• Relaxation of Structure
  • Input files
  • Running eDFTpy
  • Output files
  • Preliminary Analysis
  • Restarting a Relaxation of a structure
• Molecular Dynamics Simulation
  • Input Files
  • Running eDFTpy
  • Additional output Files
  • Preliminary Analysis
  • Restarting a MD simulation