User Guide

• Introduction
  • What can PWscf do
  • People
  • Terms of use
• Compilation
• Using PWscf
  • Input data
  • Data files
  • Electronic structure calculations
  • Optimization and dynamics
  • Direct interface with CASINO
  • Socket interface with i-PI
• Performances
  • Execution time
  • Memory requirements
  • File space requirements
  • Parallelization issues
  • Understanding the time report
    • Serial execution
    • Parallel execution
  • Restarting
    • Signal trapping (experimental!)
• Troubleshooting
  • Compilation problems with PLUMED