Contents

• 1 Introduction
  • 1.1 What can QUANTUM ESPRESSO do
  • 1.2 People
  • 1.3 Contacts
    • 1.3.1 Guidelines for posting to the mailing list
  • 1.4 Terms of use
  
  
• 2 Installation
  • 2.1 Download
  • 2.2 Prerequisites
  • 2.3 configure
    • 2.3.1 Manual configuration
  • 2.4 Libraries
    • 2.4.1 If optimized libraries are not found
  • 2.5 Compilation
  • 2.6 Running examples
  • 2.7 Installation tricks and problems
    • 2.7.1 All architectures
    • 2.7.2 Cray XT machines
    • 2.7.3 IBM AIX
    • 2.7.4 IBM BlueGene
    • 2.7.5 Linux PC
    • 2.7.6 Linux PC clusters with MPI
    • 2.7.7 Intel Mac OS X
    • 2.7.8 SGI, Alpha
  
  
• 3 Parallelism
  • 3.1 Understanding Parallelism
  • 3.2 Running on parallel machines
  • 3.3 Parallelization levels
    • 3.3.1 Understanding parallel I/O
  • 3.4 Tricks and problems
  
  
• 4 Using QUANTUM ESPRESSO
  • 4.1 Input data
  • 4.2 Data files
  • 4.3 Format of arrays containing charge density, potential, etc.
  • 4.4 Pseudopotential files
  
  
• 5 Using PWscf
  • 5.1 Electronic structure calculations
  • 5.2 Optimization and dynamics
  • 5.3 Direct interface with CASINO
  
  
• 6 NEB calculations
• 7 Phonon calculations
  • 7.1 Single-q calculation
  • 7.2 Calculation of interatomic force constants in real space
  • 7.3 Calculation of electron-phonon interaction coefficients
  • 7.4 Distributed Phonon calculations
  
  
• 8 Post-processing
  • 8.1 Plotting selected quantities
  • 8.2 Band structure, Fermi surface
  • 8.3 Projection over atomic states, DOS
  • 8.4 Wannier functions
  • 8.5 Other tools
  
  
• 9 Using CP
  • 9.1 Reaching the electronic ground state
  • 9.2 Relax the system
  • 9.3 CP dynamics
  • 9.4 Advanced usage
    • 9.4.1 Self-interaction Correction
    • 9.4.2 ensemble-DFT
    • 9.4.3 Free-energy surface calculations
    • 9.4.4 Treatment of USPPs
  
  
• 10 Performances
  • 10.1 Execution time
  • 10.2 Memory requirements
  • 10.3 File space requirements
  • 10.4 Parallelization issues
  
  
• 11 Troubleshooting
  • 11.1 pw.x problems
  • 11.2 Compilation problems with PLUMED
  • 11.3 Compilation problems with YAMBO
  • 11.4 PostProc
  • 11.5 ph.x errors
  
  
• 12 Frequently Asked Questions (FAQ)
  • 12.1 General
  • 12.2 Installation
  • 12.3 Pseudopotentials
  • 12.4 Input data
  • 12.5 Parallel execution
  • 12.6 Frequent errors during execution
  • 12.7 Self Consistency
  • 12.8 Phonons
  
  
• About this document ...