Contributors
April 3, 2016
T. Ozaki (Univ. of Tokyo) Contents About OpenMX Related papers Installation Including libraries Serial version MPI version MPI/OpenMP version ScaLAPACK version FFTW3 Other options -Dblaswrap and -lI77 Df77, -Df77_, -Df77__, -DF77, -DF77_, -DF77__ -Dnosse -Dkcomp 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. 2013 Optimization of PAO by yourself Empty atom scheme Specification of a directory storing PAO and VPS files Pseudopotentials Conventional pseudopotentials Open core 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 Initial Hessian for the RF and EF optimizers Constrained relaxation Restart of geometry optimization Variable cell optimization Examples Stress tensor Constraint for cell vectors Molecular dynamics NVE molecular dynamics NVT molecular dynamics by a velocity scaling NVT molecular dynamics by the Nose-Hoover method Multi-heat bath molecular dynamics 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 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 Performance enhancement with ScaLAPACK Combination of the O(N) and conventional schemes Electric field Charge doping Virtual atom with fractional nuclear charge LCAO coefficients 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 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, current (density, and eigenchannel) Transmission, total current, and conductance Real-space charge/spin current density Eigenchannel analysis 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 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 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 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 Linkage to other tools Others Bibliography Index 2016-04-03
