Index

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+$U$ scheme;
Hubbard.U.values
Keywords | Choice of DFT+$U$ scheme; | Estimation of $J$ 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+$U$ 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+$U$ scheme;
scf.Hubbard.U
Keywords | Choice of DFT+$U$ 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 $J$ 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