Contents

• 1 Introduction
  • 1.1 People
  • 1.2 Contacts
  • 1.3 Guidelines for posting to the mailing list
  • 1.4 Terms of use
  
  
• 2 Installation
  • 2.1 Download
  • 2.2 Prerequisites
  • 2.3 Building with CMake
  • 2.4 Building with make
    • 2.4.1 Manual configuration
  • 2.5 Libraries
  • 2.6 Libxc library
    • 2.6.1 Linking in QUANTUM ESPRESSO
    • 2.6.2 Usage
    • 2.6.3 Differences between Libxc and internal functionals
    • 2.6.4 Special cases
    • 2.6.5 XC test
  • 2.7 Compilation
  • 2.8 Running tests and examples
    • 2.8.1 Test-suite
    • 2.8.2 Examples
  • 2.9 Installation tricks and problems
    • 2.9.1 All architectures
    • 2.9.2 Linux PC
    • 2.9.3 Linux PC clusters with MPI
    • 2.9.4 Microsoft Windows
    • 2.9.5 Mac OS
    • 2.9.6 Cray machines
  
  
• 3 Parallelism
  • 3.1 Understanding Parallelism
  • 3.2 Running on parallel machines
  • 3.3 Parallelization levels
  • 3.4 Understanding parallel I/O
  • 3.5 Tricks and problems
  
  
• About this document ...