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1 Introduction
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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 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 configure
2.3.1 Manual configuration
2.4 Libraries
2.5 Libxc library
2.5.1 Linking in QUANTUM ESPRESSO
2.5.2 Usage
2.5.3 Differences between Libxc and internal functionals
2.5.4 Special cases
2.5.5 XC test
2.6 Compilation
2.7 Running tests and examples
2.7.1 Test-suite
2.7.2 Examples
2.8 Installation tricks and problems
2.8.1 All architectures
2.8.2 Linux PC
2.8.3 Linux PC clusters with MPI
2.8.4 Microsoft Windows
2.8.5 Mac OS
2.9 Cray machines
2.9.1 Obsolescent architectures
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
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