Next:
1 Introduction
Up:
User's Guide for Quantum-ESPRESSO
Previous:
User's Guide for Quantum-ESPRESSO
Contents
1 Introduction
1.1 What can QUANTUM ESPRESSO do
1.2 People
1.3 Contacts
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 Linux PC
2.7.5 Linux PC clusters with MPI
2.7.6 Intel Mac OS X
2.7.7 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.
5 Using PWscf
5.1 Electronic structure calculations
5.2 Optimization and dynamics
5.3 Nudged Elastic Band calculation
6 Phonon calculations
6.1 Single-q calculation
6.2 Calculation of interatomic force constants in real space
6.3 Calculation of electron-phonon interaction coefficients
6.4 Distributed Phonon calculations
7 Post-processing
7.1 Plotting selected quantities
7.2 Band structure, Fermi surface
7.3 Projection over atomic states, DOS
7.4 Wannier functions
7.5 Other tools
8 Using CP
8.1 Reaching the electronic ground state
8.2 Relax the system
8.3 CP dynamics
8.4 Advanced usage
8.4.1 Self-interaction Correction
8.4.2 ensemble-DFT
8.4.3 Treatment of USPPs
9 Performances
9.1 Execution time
9.2 Memory requirements
9.3 File space requirements
9.4 Parallelization issues
10 Troubleshooting
10.1 pw.x problems
10.2 PostProc
10.3 ph.x errors
11 Frequently Asked Questions (FAQ)
11.1 General
11.2 Installation
11.3 Pseudopotentials
11.4 Input data
11.5 Parallel execution
11.6 Frequent errors during execution
11.7 Self Consistency
11.8 Phonons
About this document ...
Paolo Giannozzi 2010-06-24