Contents

• 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
  • An example: methane molecule
  • Keywords
  
  
• 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
  • General
  • Automatic determination of Kerker's factor
  • On-the-fly control of SCF mixing parameters
  
  
• Restarting
  • General
  • Extrapolation scheme during MD and geometry optimization
  • Input file for the restart calculation
  
  
• Geometry optimization
  • Steepest decent optimization
  • EF, BFGS, RF, and DIIS optimizations
  • Constrained relaxation
  
  
• 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
  • Conventional scheme
  • For calculations with lots of k-points
  
  
• 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
  • Mulliken charge
  • Voronoi charge
  • Electro-static potential fitting
  
  
• Non-collinear DFT
• Relativistic effects
  • Fully relativistic
  • Scalar relativistic treatment
  
  
• Orbital magnetic moment
• LDA+U
• Constraint DFT for non-collinear spin orientation
• Zeeman terms
  • Zeeman term for spin magnetic moment
  • Zeeman term for orbital magnetic moment
  
  
• 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
  • General
  • Example of test calculation
  
  
• 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