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Contents
Contents
User's Guide for
Q
UANTUM
ESPRESSO (v.7.2)
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
2.5.0.1 BLAS and LAPACK
2.5.0.2 FFT
2.5.0.3 MPI libraries
2.5.0.4 Libraries for accelerators
2.5.0.5 HDF5
2.5.0.6 Other libraries
2.5.0.7 If optimized libraries are not found
2.6 Libxc library
2.6.1 Linking in Q
UANTUM
ESPRESSO
2.6.1.1 Note for version 5.0.0:
2.6.2 Usage
2.6.3 Differences between Libxc and internal functionals
2.6.4 Special cases
2.6.4.1 External parameters.
2.6.4.2 Functionals with partial output.
2.6.4.3 MGGA Functionals that depend on the Laplacian of the density.
2.6.4.4 Other functionals.
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
2.9.2.1 Linux PCs with gfortran
2.9.2.2 Linux PCs with Intel compiler (ifort)
2.9.2.3 Linux PCs with MKL libraries
2.9.2.4 Linux PCs with AMD processors
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
3.3.0.1 About communications
3.3.0.2 Choosing parameters
3.3.0.3 Massively parallel calculations
3.4 Understanding parallel I/O
3.5 Tricks and problems
3.5.0.1 Trouble with input files
3.5.0.2 Trouble with MKL and MPI parallelization
3.5.0.3 Trouble with compilers and MPI libraries
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