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User's Guide for Quantum-ESPRESSO
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User's Guide for Quantum-ESPRESSO
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 ...
Build Daemon user 2011-10-19