- 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

- 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

- 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

- 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

- 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

- Electric field
- Charge doping
- Virtual atom with fractional nuclear charge
- LCAO coefficients
- Molecular orbitals
- Charge analysis

- Natural population analysis
- Non-collinear DFT
- Relativistic effects

- Orbital magnetic moment
- DFT+U methods

- Constraint DFT for non-collinear spin orientation
- Second variational method: Magnetic Anisotropy Energy (MAE)
- Zeeman terms

- 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

- 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

- 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

- Computing Z invariant by the Fukui-Hatsugai method

- Absolute binding energies of core levels: XPS core level energies

- Ionization potential and electron affinity of gaseous systems
- Optical conductivity and dielectric function

- Interface with BoltzTraP
- 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
- 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