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User's manual of OpenMX Ver. 3.6

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Contributors

T. Ozaki (JAIST)
H. Kino (NIMS)
J. Yu (SNU)
M. J. Han (SNU)
M. Ohfuchi (Fujitsu Labs.)
F. Ishii (Kanazawa Univ.)
K. Sawada (Kanazawa Univ.)
T. Ohwaki (NISSAN Research Center)
H. Weng (CAS)
M. Toyoda (JAIST)
Y. Okuno (FUJIFILM)
R. Perez (UAM)
P.P. Bell (UAM)
K. Terakura (JAIST)

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Tutorial (PDF)
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() method
- Divide-conquer method
- Generalized divide-conquer method
- Krylov subspace method
- User definition of FNAN+SNAN
MPI parallelization
- O() 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

2011-11-10