Contents

• About OpenMX
• Related papers
• Installation
  • Including libraries
  • Serial version
  • MPI version
  • MPI/OpenMP version
  • FFTW3
  • Other options
  • Platforms
  • Tips for installation
  • Options for make
  
  
• 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. 2019
  • Optimization of PAO by yourself
  • Empty atom scheme
  • Specification of a directory storing PAO and VPS files
  
  
• Pseudopotentials
  • Conventional pseudopotentials
  • Open core pseudopotentials
  • Pseudopotentials for core level excitations
  
  
• 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
  • Initial Hessian for the RF and EF optimizers
  • Constrained relaxation
  • Restart of geometry optimization
  
  
• Variable cell optimization
  • General
  • Stress tensor
  • Constraint for cell vectors
  • Optimization of enthalpy
  
  
• Molecular dynamics
  • NVE molecular dynamics (NVE)
  • NVT molecular dynamics by a velocity scaling (NVT_VS)
  • NVT molecular dynamics by the Nose-Hoover method (NVT_NH)
  • Multi-heat bath molecular dynamics (NVT_VS)
  • Constraint molecular dynamics
  • Initial velocity
  • User definition of atomic mass
  • Converting the file format: md2axsf
  
  
• Visualization
• Band dispersion
• Density of states
  • Conventional scheme
  • For calculations with lots of k-points
  
  
• Orbitally decomposed total energy
• Orbital optimization
• Order() method
  • Divide-conquer method
  • Divide-conquer method with localized natural orbitals (DC-LNO) method
  • Krylov subspace method
  • User definition of FNAN+SNAN
  
  
• MPI parallelization
  • O() calculation
  • Cluster calculation
  • Band calculation
  • Fully three dimensional parallelization
  • Maximum number of processors
  
  
• MPI/OpenMP hybrid parallelization
• Large-scale calculations
  • Conventional scheme
  • Combination of the O(N) and conventional schemes
  
  
• Electric field
• Charge doping
• Virtual atom with fractional nuclear charge
• LCAO coefficients
• Molecular orbitals
• Charge analysis
  • Mulliken charge
  • Voronoi charge
  • Electro-static potential fitting
  
  
• Natural population analysis
• Non-collinear DFT
• Relativistic effects
  • Fully relativistic
  • Controling of spin-orbit coupling strength
  • Scalar relativistic treatment
  
  
• Orbital magnetic moment
• DFT+U methods
  • Standard setting
  • Additional functionalities
  
  
• Constraint DFT for non-collinear spin orientation
• Second variational method: Magnetic Anisotropy Energy (MAE)
• Zeeman terms
  • Zeeman term for spin magnetic moment
  • Zeeman term for orbital magnetic moment
  
  
• Macroscopic polarization by Berry's phase
• Exchange coupling parameter
  • General
  • Compilation of jx
  • OpenMX calculation to generate jx input
  • Preparation of config file for jx
  • Execution of jx and MPI parallelization
  • Examples
  
  
• Electric transport calculations
  • General
  • Step 1: The calculations for leads
  • Step 2: The NEGF calculation
  • Step 3: The transmission, current (density), and eigenchannel
  • Running again the step 3 only
  • Periodic system under zero bias
  • Interpolation of the effect by the bias voltage
  • Parallelization of NEGF
  • NEGF method for the non-collinear DFT
  • 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
  
  
• Interface with Wannier90
• Numerically exact low-order scaling method for diagonalization
• Effective screening medium method
  • General
  • Example of test calculation
  
  
• Calculations of work functions
• 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 and DFT-D3 for vdW interaction
  • DFT-D2 method
  • DFT-D3 method
  
  
• Unfolding method for band structures
  • Analysis of band structures
  • Unfolding of band structures
  • The origin of the reference unit cell
  • Intensity map of unfolded spectral weight
  • In case of non-collinear DFT calculations
  • Examples
  
  
• Analysis of spin texture in the k-space
  • General
  • FermiLoop: Calculation on a constant-energy level
  • GridCalc: Calculation on a k-point grid
  • BandDispersion: Calculation on the band dispersion relation
  • MulPOnly: Calculation on user-specified k-points
  • MulPCalc: k-space spin density matrix resolved to each atom
  • MPI parallelization of kSpin
  
  
• Spin spiral calculations
• Computing Chern number and Berry curvature by the Fukui-Hatsugai-Suzuki method
  • General
  • Example
  
  
• Computing Z invariant by the Fukui-Hatsugai method
  • General
  • Example
  • Input files
  
  
• Absolute binding energies of core levels: XPS core level energies
  • General
  • Gaseous systems
  • Bulk systems
  • Examples
  
  
• Ionization potential and electron affinity of gaseous systems
• Optical conductivity and dielectric function
  • General
  • Si case
  • Relevant keywords
  • Benchmark calculations
  • Codes
  • Examples
  • Automatic running test
  
  
• Interface with BoltzTraP
• Calculation of Energy vs. lattice constant
  • Energy vs. lattice constant
  • Delta factor
  
  
• 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
• Interface for developers
• Calling OpenMX as library or computational engine
• Automatic force tester
• Automatic memory leak tester
• Analysis of memory usage
• Output of large-sized files in binary mode
• Converting of Gaussian cube format to periodic XSF format
• Examples of the input files
• Known problems
• OpenMX Forum
• Other sources of information about OpenMX
• Linkage to other tools
• Others
• Bibliography
• Index