- About OpenMX
- Installation
- Including libraries
- Serial version
- MPI version
- OpenMP/MPI version
- FFTW2 or FFTW3
- Other options, -Dblaswrap and -lI77
- Platforms
- Tips for installation

- Test calculation
- Automatic running test
- Automatic running test with large-scale systems
- Input file

- Output files
- Functional
- Basis sets
- General
- Primitive basis functions
- Optimized basis functions provided by the database Ver. 2011
- Optimization of PAO by yourself
- Empty atom scheme
- Specification of a directory storing PAO and VPS files

- Pseudopotentials
- Cutoff energy: grid fineness for numerical integrations
- Convergence
- A tip for calculating the energy curve for bulks
- Fixing the relative position of regular grid

- SCF convergence

- Restarting
- General
- Extrapolation scheme during MD and geometry optimization
- Input file for the restart calculation

- Geometry optimization

- Molecular dynamics
- NVE molecular dynamics
- NVT molecular dynamics by a velocity scaling
- NVT molecular dynamics by the Nose-Hoover method
- Constraint molecular dynamics
- Initial velocity
- User definition of atomic mass

- Visualization
- Band dispersion
- Density of states

- Orbital optimization
- Order(N) method
- Divide-conquer method
- Generalized divide-conquer method
- Krylov subspace method
- User definition of FNAN+SNAN

- MPI parallelization
- O(N) calculation
- Cluster calculation
- Band calculation
- a-axis should be the longest axis
- Maximum number of processors

- OpenMP/MPI hybrid parallelization
- Large-scale calculation
- Electric field
- Charge doping
- Virtual atom with fractional nuclear charge
- LCAO coefficients
- Charge analysis

- Non-collinear DFT
- Relativistic effects

- Orbital magnetic moment
- LDA+U
- Constraint DFT for non-collinear spin orientation
- Zeeman terms

- Macroscopic polarization by Berry's phase
- Exchange coupling parameter
- Optical conductivity
- Electric transport calculations
- General
- Step 1: The calculations for leads
- Step 2: The NEGF calculation
- Step 3: The transmission and current
- Periodic system under zero bias
- Interpolation of the effect by the bias voltage
- Parallelization of NEGF
- Examples
- Automatic running test of NEGF

- Maximally Localized Wannier Function
- General
- Analysis
- Monitoring Optimization of Spread Function
- Examples for generating MLWFs
- Output files
- Automatic running test of MLWF

- Numerically exact low-order scaling method for diagonalization
- Effective screening medium method

- Nudged elastic band (NEB) method
- General
- How to perform
- Examples and keywords
- Restarting the NEB calculation
- User defined initial path
- Monitoring the NEB calculation
- Parallel calculation
- Other tips

- STM image by the Tersoff-Hamann scheme
- DFT-D2 method for vdW interaction
- Calculation of 'Energy vs. lattice constant'
- Fermi surface
- Analysis of difference in two Gaussian cube files
- Analysis of difference in two geometrical structures
- Analysis of difference charge density induced by the interaction
- Automatic determination of the cell size
- Selection of lapack routine
- Interface for developers
- Automatic force tester
- Automatic memory leak tester
- Examples of the input files
- Known problems
- OpenMX Forum
- Others
- Bibliography
- Index

2011-11-10