- 1DFFT.EnergyCutoff
- Keywords
| Convergence
- 1DFFT.NumGridK
- Keywords
- 1DFFT.NumGridR
- Keywords
- Atoms.Cont.Orbitals
- Keywords
| Orbital optimization
| Orbital optimization
- Atoms.Number
- Keywords
| Step 2: The NEGF
- Atoms.SpeciesAndCoordinates
- Keywords
| Conventional pseudopotentials
| Constrained relaxation
| Initial velocity
| Non-collinear DFT
| Orbital polarization
| Zeeman term for spin
| Zeeman term for orbital
| Step 2: The NEGF
| Spin spiral calculations
- Atoms.SpeciesAndCoordinates.Unit
- Keywords
| Step 2: The NEGF
- Atoms.UnitVectors
- Keywords
| Optimization of enthalpy
| Band dispersion
| Band dispersion
| Automatic determination of the
| Automatic determination of the
- Atoms.UnitVectors.Unit
- Keywords
- Band.dispersion
- Keywords
| Band dispersion
| Analysis
- Band.kpath
- Keywords
| Band dispersion
| BandDispersion: Calculation on the
- Band.KPath.UnitCell
- Keywords
| Band dispersion
| Band dispersion
| Band dispersion
| Band dispersion
| Band dispersion
| Band dispersion
- Band.Nkpath
- Keywords
| Output files
| Band dispersion
| BandDispersion: Calculation on the
- berry_task
- Interface with Wannier90
- Bunch.ij.pairs
- Preparation of config file
- Calc.Band.Max
- FermiLoop: Calculation on a
| GridCalc: Calculation on a
- Calc.Band.Min
- FermiLoop: Calculation on a
| GridCalc: Calculation on a
- Calc.Bandbyband
- FermiLoop: Calculation on a
| GridCalc: Calculation on a
- Calc.Type
- FermiLoop: Calculation on a
| GridCalc: Calculation on a
| BandDispersion: Calculation on the
| MulPOnly: Calculation on user-specified
| MulPCalc: k-space spin density
- Calc.Type.3mesh
- FermiLoop: Calculation on a
| GridCalc: Calculation on a
| MulPOnly: Calculation on user-specified
- CDDF.additional_maximum_energy
- Relevant keywords
- CDDF.frequency.grid.total_number
- Relevant keywords
- CDDF.FWHM
- Relevant keywords
- CDDF.Kgrid
- Relevant keywords
- CDDF.material_type
- Relevant keywords
- CDDF.maximum_energy
- Relevant keywords
- CDDF.start
- Relevant keywords
- CntOrb.fileout
- Keywords
| Orbital optimization
| Orbital optimization
- core.hole.state
- Gaseous systems
| Bulk systems
- DATA.PATH
- Keywords
| General
| Specification of a directory
- Data.Reduction
- BandDispersion: Calculation on the
| MulPOnly: Calculation on user-specified
| MulPCalc: k-space spin density
- Definition.of.Atomic.Species
- Keywords
| General
| Conventional pseudopotentials
| User definition of atomic
| Orbital optimization
| Orbital optimization
| Fully relativistic
| General
| General
| General
| Gaseous systems
- DFTD.a1
- DFT-D3 method
- DFTD.a2
- DFT-D3 method
- DFTD.cncut_dftD
- DFT-D3 method
- DFTD.IntDirection
- DFT-D2 method
| DFT-D3 method
- DFTD.periodicity
- DFT-D2 method
| DFT-D3 method
- DFTD.rcut
- DFT-D2 method
- DFTD.rcut_dftD
- DFT-D3 method
- DFTD.scale6
- DFT-D2 method
| DFT-D3 method
- DFTD.scale8
- DFT-D3 method
- DFTD.sr6
- DFT-D3 method
- DFTD.Unit
- DFT-D2 method
| DFT-D3 method
- DFTD3.damp
- DFT-D3 method
- Dos.Erange
- Keywords
| Conventional scheme
| For calculations with lots
| For calculations with lots
| STM image by the
| Fermi surface
- Dos.fileout
- Keywords
| Output files
| For calculations with lots
| For calculations with lots
| For calculations with lots
| Step 2: The NEGF
| STM image by the
| Fermi surface
- Dos.Kgrid
- Keywords
| Conventional scheme
| For calculations with lots
| STM image by the
| Fermi surface
- DosGauss.file
- For calculations with lots
- DosGauss.fileout
- For calculations with lots
| For calculations with lots
| For calculations with lots
| For calculations with lots
- DosGauss.Num.Mesh
- For calculations with lots
- DosGauss.Width
- For calculations with lots
- Eigen.Brent
- FermiLoop: Calculation on a
- Energy.Decomposition
- Orbitally decomposed total energy
- Energy.Range
- FermiLoop: Calculation on a
| GridCalc: Calculation on a
| BandDispersion: Calculation on the
| MulPCalc: k-space spin density
- ESM.buffer.range
- General
- ESM.direction
- General
- ESM.potential.diff
- General
- ESM.switch
- General
- ESM.wall.height
- General
- ESM.wall.position
- General
- Extract.Atom
- BandDispersion: Calculation on the
| MulPOnly: Calculation on user-specified
| MulPCalc: k-space spin density
- FermiSurfer.fileout
- Fermi surface
- Filename.atomMulP
- BandDispersion: Calculation on the
| MulPOnly: Calculation on user-specified
| MulPCalc: k-space spin density
- Filename.kpointdata
- MulPOnly: Calculation on user-specified
- Filename.outdata
- FermiLoop: Calculation on a
| GridCalc: Calculation on a
| BandDispersion: Calculation on the
| MulPOnly: Calculation on user-specified
| MulPCalc: k-space spin density
- Filename.scfout
- FermiLoop: Calculation on a
| GridCalc: Calculation on a
| BandDispersion: Calculation on the
| MulPOnly: Calculation on user-specified
| MulPCalc: k-space spin density
- Filename.xyzdata
- BandDispersion: Calculation on the
| MulPOnly: Calculation on user-specified
| MulPCalc: k-space spin density
- Flag.PeriodicSum
- Preparation of config file
- HS.fileout
- Keywords
| Macroscopic polarization by Berry's
| OpenMX calculation to generate
| General
| Example
| Example
| Interface for developers
| Interface for developers
- Hubbard.J.values
- Choice of DFT+
scheme;
- Hubbard.U.values
- Keywords
| Choice of DFT+ scheme;
| Estimation of
and
- ijpairs.cellid
- Preparation of config file
- k-plane.1stStep
- FermiLoop: Calculation on a
| GridCalc: Calculation on a
- k-plane.2ndStep
- FermiLoop: Calculation on a
- kRange.3mesh
- FermiLoop: Calculation on a
| GridCalc: Calculation on a
- LeftLeadAtoms.Number
- Step 2: The NEGF
- LeftLeadAtoms.SpeciesAndCoordinates
- Step 2: The NEGF
- level.of.fileout
- Keywords
| Output files
| Output files
| Output files
| Output files
| LCAO coefficients
| LCAO coefficients
| LCAO coefficients
| Electro-static potential fitting
- level.of.stdout
- Keywords
- LNOs.Num
- Divide-conquer method with localized
- MD.applied.pressure
- Optimization of enthalpy
- MD.applied.pressure.flag
- Optimization of enthalpy
- MD.AtomGroup
- Multi-heat bath molecular dynamics
- MD.EvsLC.flag
- Energy vs. lattice constant
- MD.EvsLC.Step
- Energy vs. lattice constant
- MD.Fixed.Cell.Vectors
- Constraint for cell vectors
- MD.Fixed.XYZ
- Keywords
| Constrained relaxation
| Initial velocity
- MD.Init.Velocity
- Keywords
| Initial velocity
| Initial velocity
- MD.maxIter
- Keywords
| Steepest decent optimization
| General
| Examples and keywords
| Energy vs. lattice constant
- MD.NEB.Number.Images
- Examples and keywords
- MD.NEB.Spring.Const
- Examples and keywords
- MD.num.AtomGroup
- Multi-heat bath molecular dynamics
- MD.Opt.criterion
- Keywords
| General
| Examples and keywords
- MD.Opt.DIIS.History
- Keywords
| EF, BFGS, RF, and
| General
| Examples and keywords
- MD.Opt.EveryDIIS
- General
- MD.Opt.StartDIIS
- Keywords
| EF, BFGS, RF, and
| General
| Examples and keywords
- MD.TempControl
- Keywords
| NVT molecular dynamics by
| NVT molecular dynamics by
| NVT molecular dynamics by
| NVT molecular dynamics by
| NVT molecular dynamics by
| NVT molecular dynamics by
| NVT molecular dynamics by
| NVT molecular dynamics by
- MD.TimeStep
- Keywords
- MD.Type
- Keywords
| Steepest decent optimization
| EF, BFGS, RF, and
| General
| Optimization of enthalpy
| NVE molecular dynamics (NVE)
| NVT molecular dynamics by
| NVT molecular dynamics by
| Multi-heat bath molecular dynamics
| Examples and keywords
| Energy vs. lattice constant
| Delta factor
- memory.usage.fileout
- Analysis of memory usage
- MO.fileout
- Keywords
| Output files
| Output files
| LCAO coefficients
| Molecular orbitals
| Molecular orbitals
| Molecular orbitals
- MO.kpoint
- Keywords
| LCAO coefficients
| Molecular orbitals
- MO.Nkpoint
- Keywords
| Molecular orbitals
- MulP.Vec.Scale
- FermiLoop: Calculation on a
| GridCalc: Calculation on a
| BandDispersion: Calculation on the
| MulPOnly: Calculation on user-specified
| MulPCalc: k-space spin density
- NAO.threshold
- Natural population analysis
- NBO.CenterAtoms
- Natural population analysis
- NBO.Num.CenterAtoms
- Natural population analysis
- NBO.switch
- Natural population analysis
- NEGF.bias.neq.energy.step
- Step 2: The NEGF
| Step 2: The NEGF
- NEGF.bias.neq.im.energy
- Step 2: The NEGF
| Step 2: The NEGF
- NEGF.bias.voltage
- Step 2: The NEGF
- NEGF.Channel.energy
- Eigenchannel analysis
- NEGF.Channel.kpoint
- Eigenchannel analysis
- NEGF.Channel.Nkpoint
- Eigenchannel analysis
| Eigenchannel analysis
- NEGF.Channel.Num
- Eigenchannel analysis
- NEGF.Dos.energy.div
- Step 2: The NEGF
- NEGF.Dos.energyrange
- Step 2: The NEGF
| Step 2: The NEGF
- NEGF.Dos.Kgrid
- Step 2: The NEGF
| Step 2: The NEGF
- NEGF.filename.hks
- Step 1: The calculations
| Step 1: The calculations
- NEGF.filename.hks.l
- Step 2: The NEGF
- NEGF.filename.hks.r
- Step 2: The NEGF
- NEGF.gate.voltage
- Step 2: The NEGF
- NEGF.Num.Poles
- Step 2: The NEGF
- NEGF.OffDiagonalCurrent
- Real-space charge/spin current density
- NEGF.Output.for.TranMain
- Periodic system under zero
- NEGF.output_hks
- Step 1: The calculations
- NEGF.Poisson.Solver
- Step 2: The NEGF
- NEGF.scf.Iter.Band
- Step 2: The NEGF
- NEGF.scf.Kgrid
- Step 2: The NEGF
| Step 2: The NEGF
| Transmission, total current, and
- NEGF.tran.Analysis
- Transmission, total current, and
| Running again the step
- NEGF.tran.Channel
- Eigenchannel analysis
| Running again the step
- NEGF.tran.CurrentDensity
- Transmission, total current, and
| Real-space charge/spin current density
- NEGF.tran.energydiv
- Transmission, total current, and
| Transmission, total current, and
- NEGF.tran.energyrange
- Transmission, total current, and
| Transmission, total current, and
| Transmission, total current, and
- NEGF.tran.interpolate
- Interpolation of the effect
- NEGF.tran.interpolate.coes
- Interpolation of the effect
- NEGF.tran.interpolate.file1
- Interpolation of the effect
- NEGF.tran.interpolate.file2
- Interpolation of the effect
- NEGF.tran.Kgrid
- Transmission, total current, and
| Transmission, total current, and
| Transmission, total current, and
| Transmission, total current, and
- NEGF.tran.SCF.skip
- Running again the step
- NH.Mass.HeatBath
- Keywords
| NVT molecular dynamics by
- Num.CntOrb.Atoms
- Keywords
| Orbital optimization
| Orbital optimization
- num.HOMOs
- Keywords
| Molecular orbitals
- Num.ij.pairs
- Preparation of config file
- Num.Kgrid
- Preparation of config file
- num.LUMOs
- Keywords
| Molecular orbitals
- Num.of.Extract.Atom
- BandDispersion: Calculation on the
| MulPOnly: Calculation on user-specified
| MulPCalc: k-space spin density
- Num.Poles
- Preparation of config file
- orbitalOpt.criterion
- Keywords
| Orbital optimization
| Orbital optimization
- orbitalOpt.HistoryPulay
- Keywords
| Orbital optimization
| Orbital optimization
- orbitalOpt.Method
- Keywords
| Orbital optimization
| Orbital optimization
- orbitalOpt.Opt.maxIter
- Keywords
| Orbital optimization
| Orbital optimization
- orbitalOpt.Opt.Method
- Keywords
| Orbital optimization
| Orbital optimization
- orbitalOpt.per.MDIter
- Orbital optimization
- orbitalOpt.scf.maxIter
- Keywords
| Orbital optimization
| Orbital optimization
- orbitalOpt.SD.step
- Keywords
| Orbital optimization
| Orbital optimization
- orbitalOpt.StartPulay
- Keywords
| Orbital optimization
| Orbital optimization
- orderN.Exact.Inverse.S
- Keywords
| Krylov subspace method
| Krylov subspace method
| Krylov subspace method
| Krylov subspace method
- orderN.Expand.Core
- Keywords
| Krylov subspace method
| Krylov subspace method
- orderN.FNAN+SNAN
- User definition of FNAN+SNAN
- orderN.HoppingRanges
- Keywords
| Divide-conquer method
| Divide-conquer method
| Divide-conquer method
| Divide-conquer method
| Divide-conquer method
| Divide-conquer method
| Divide-conquer method
| Divide-conquer method
| Divide-conquer method with localized
| Krylov subspace method
| Combination of the O(N)
- orderN.KrylovH.order
- Keywords
| Krylov subspace method
| Krylov subspace method
- orderN.KrylovS.order
- Keywords
| Krylov subspace method
| Krylov subspace method
| Krylov subspace method
- orderN.LNO.Buffer
- Divide-conquer method with localized
- orderN.LNO.Occ.Cutoff
- Divide-conquer method with localized
- orderN.Recalc.Buffer
- Keywords
| Krylov subspace method
| Krylov subspace method
- partial.charge
- STM image by the
- partial.charge.energy.window
- STM image by the
- RightLeadAtoms.Number
- Step 2: The NEGF
- RightLeadAtoms.SpeciesAndCoordinates
- Step 2: The NEGF
- scf.Constraint.NC.Spin
- Keywords
| Constraint DFT for non-collinear
| Zeeman term for spin
| Zeeman term for spin
- scf.Constraint.NC.Spin.v
- Keywords
| Constraint DFT for non-collinear
- scf.core.hole
- Gaseous systems
| Bulk systems
- scf.coulomb.cutoff
- Gaseous systems
| Gaseous systems
| Bulk systems
| Ionization potential and electron
| Ionization potential and electron
- scf.criterion
- Keywords
| Combination of the O(N)
| Step 2: The NEGF
- scf.dc.Type
- Choice of the double-counting
- scf.dftD
- DFT-D2 method
| DFT-D3 method
- scf.DFTU.Type
- Choice of DFT+ scheme;
- scf.eigen.lib
- Cluster calculation
| Band calculation
- scf.EigenvalueSolver
- Keywords
| Output files
| Output files
| Output files
| Divide-conquer method
| Krylov subspace method
| Molecular orbitals
| Molecular orbitals
| Step 2: The NEGF
| Numerically exact low-order scaling
- scf.Electric.Field
- Keywords
| Electric field
- scf.ElectronicTemperature
- Keywords
| General
| General
- scf.energycutoff
- Keywords
| A tip for calculating
| Combination of the O(N)
| Fully relativistic
| Fully relativistic
| Known problems
- scf.ExtCharge.History
- Extrapolation scheme during MD
- scf.fixed.grid
- Fixing the relative position
| Analysis of difference charge
- scf.Generalized.Bloch
- Spin spiral calculations
- scf.Hubbard.Occupation
- Keywords
| Choice of DFT+ scheme;
- scf.Hubbard.U
- Keywords
| Choice of DFT+ scheme;
- scf.Init.Mixing.Weight
- Keywords
| General
| General
| General
| General
| General
| General
| General
- scf.Kerker.factor
- Keywords
| General
| General
| General
| General
| General
| Automatic determination of Kerker's
- scf.Kgrid
- Keywords
| Band dispersion
| Fully relativistic
| Fully relativistic
| Step 1: The calculations
- scf.Max.Mixing.Weight
- Keywords
| General
| General
| General
| General
| General
| General
| General
| General
- scf.maxIter
- Keywords
- scf.Min.Mixing.Weight
- Keywords
| General
| General
| General
| General
| General
| General
| General
- scf.Mixing.EveryPulay
- Keywords
| General
| General
| General
| General
| General
| General
| General
- scf.Mixing.History
- Keywords
| General
| General
| General
| General
| General
| General
| General
| General
- scf.Mixing.StartPulay
- Keywords
| General
| General
| General
| General
| General
| General
| General
- scf.Mixing.Type
- Keywords
| General
- scf.NC.Mag.Field.Orbital
- Zeeman term for orbital
- scf.NC.Mag.Field.Spin
- Zeeman term for spin
- scf.NC.Zeeman.Orbital
- Zeeman term for orbital
- scf.NC.Zeeman.Spin
- Zeeman term for spin
| Zeeman term for spin
| Zeeman term for spin
- scf.Ngrid
- Keywords
| A tip for calculating
| Fixing the relative position
- scf.Npoles.ON2
- Numerically exact low-order scaling
- scf.partialCoreCorrection
- Keywords
- scf.ProExpn.VNA
- Keywords
| Known problems
- scf.restart
- Keywords
| General
| General
| Second variational method: Magnetic
| User defined initial path
| Bulk systems
- scf.restart.filename
- Second variational method: Magnetic
| Bulk systems
- scf.Restart.Spin.Angle.Phi
- Second variational method: Magnetic
- scf.Restart.Spin.Angle.Theta
- Second variational method: Magnetic
- scf.Slater.Ratio
- Varying the ratio of
- scf.SO.factor
- Controling of spin-orbit coupling
- scf.SpinOrbit.Coupling
- Keywords
| Fully relativistic
| Scalar relativistic treatment
| General
| Spin spiral calculations
| Bulk systems
- scf.SpinPolarization
- Keywords
| Output files
| Functional
| Non-collinear DFT
| General
| Spin spiral calculations
| Gaseous systems
| Bulk systems
| Ionization potential and electron
- scf.system.charge
- Keywords
| Optimization of PAO by
| Optimization of PAO by
| Charge doping
| Gaseous systems
| Bulk systems
| Ionization potential and electron
| Ionization potential and electron
- scf.XcType
- Keywords
| Functional
- scf.Yukawa
- Estimation of and
- Search.kCentral
- FermiLoop: Calculation on a
| GridCalc: Calculation on a
- Species.Number
- Keywords
- Spin.Spiral.Vector
- Spin spiral calculations
- System.CurrrentDir
- Keywords
- System.Name
- Keywords
| General
| NVE molecular dynamics (NVE)
| NVT molecular dynamics by
| Orbital magnetic moment
| General
- Trial.Brent
- FermiLoop: Calculation on a
- Unfolding.desired_totalnkpt
- Analysis of band structures
- Unfolding.Electronic.Band
- Analysis of band structures
| Analysis of band structures
- Unfolding.kpoint
- Analysis of band structures
| Analysis of band structures
- Unfolding.LowerBound
- Analysis of band structures
| Analysis of band structures
- Unfolding.Map
- Unfolding of band structures
| Unfolding of band structures
| Unfolding of band structures
- Unfolding.Nkpoint
- Analysis of band structures
| Analysis of band structures
- Unfolding.ReferenceOrigin
- The origin of the
- Unfolding.ReferenceVectors
- Unfolding of band structures
- Unfolding.UpperBound
- Analysis of band structures
| Analysis of band structures
- version.dftD
- DFT-D3 method
- Voronoi.charge
- Keywords
| Voronoi charge
- Wannier.Dis.Conv.Criterion
- General
| Monitoring optimization of spread
- Wannier.Dis.Mixing.Para
- General
- Wannier.Dis.SCF.Max.Steps
- General
- Wannier.Func.Calc
- General
| Interface with Wannier90
- Wannier.Func.Num
- General
- Wannier.Function.Plot
- Analysis
- Wannier.Function.Plot.SuperCells
- Analysis
- Wannier.Initial.Guess
- General
- Wannier.Initial.Projectors.Unit
- General
| General
- Wannier.Initial.Projectos
- General
| General
- Wannier.Inner.Window.Bottom
- General
- Wannier.Inner.Window.Top
- General
- Wannier.Interpolated.Bands
- Analysis
- Wannier.Kgrid
- General
| General
- Wannier.MaxShells
- General
- Wannier.Minimizing.Conv.Criterion
- General
| Monitoring optimization of spread
- Wannier.Minimizing.Max.Steps
- General
| General
- Wannier.Minimizing.Scheme
- General
- Wannier.Minimizing.Secant.StepLength
- General
- Wannier.Minimizing.Secant.Steps
- General
- Wannier.Minimizing.StepLength
- General
- Wannier.Outer.Window.Bottom
- General
- Wannier.Outer.Window.Top
- General
- Wannier.Readin.Overlap.Matrix
- General
| General
- Wannier90.fileout
- Interface with Wannier90
