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  Contents
- 1DFFT.EnergyCutoff
- Keywords
| Convergence
- 1DFFT.NumGridK
- Keywords
- 1DFFT.NumGridR
- Keywords
- Atoms.Cont.Orbitals
- Keywords
| Orbital optimization
- Atoms.Number
- Keywords
| Step 2: The NEGF
- Atoms.SpeciesAndCoordinates
- Keywords
| Pseudopotentials
| Constrained relaxation
| Initial velocity
| Zeeman term for spin
| Zeeman term for orbital
| Step 2: The NEGF
- Atoms.SpeciesAndCoordinates.Unit
- Keywords
| Step 2: The NEGF
- Atoms.UnitVectors
- Keywords
| Band dispersion
| Automatic determination of the
| Automatic determination of the
- Atoms.UnitVectors.Unit
- Keywords
- Band.dispersion
- Keywords
| Analysis
- Band.kpath
- Keywords
- Band.KPath.UnitCell
- Keywords
| Band dispersion
| Band dispersion
| Band dispersion
| Band dispersion
| Band dispersion
| Band dispersion
- Band.Nkpath
- Keywords
| Output files
- CntOrb.fileout
- Keywords
| Orbital optimization
- DATA.PATH
- Keywords
- Definition.of.Atomic.Species
- Keywords
| General
| Pseudopotentials
| User definition of atomic
| Orbital optimization
| Fully relativistic
| General
| General
| General
- DFTD.IntDirection
- DFT-D2 method for vdW
- DFTD.periodicity
- DFT-D2 method for vdW
- DFTD.rcut
- DFT-D2 method for vdW
- DFTD.scale6
- DFT-D2 method for vdW
- DFTD.Unit
- DFT-D2 method for vdW
- Dos.Erange
- Keywords
| Conventional scheme
| For calculations with lots
- Dos.fileout
- Keywords
| Output files
| For calculations with lots
| For calculations with lots
| For calculations with lots
| Optical conductivity
| Step 2: The NEGF
- Dos.Kgrid
- Keywords
| Conventional scheme
- 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.Width
- For calculations with lots
- ESM.buffer.range
- General
- ESM.ElectricField
- General
- ESM.switch
- General
- ESM.wall.height
- General
- ESM.wall.position
- General
- HS.fileout
- Keywords
| Macroscopic polarization by Berry's
| Exchange coupling parameter
| Interface for developers
| Interface for developers
- Hubbard.U.values
- Keywords
| LDA+U
| LDA+U
- 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
- level.of.stdout
- Keywords
| Electro-static potential fitting
- MD.EvsLC.Step
- Calculation of 'Energy vs.
- MD.Fixed.XYZ
- Keywords
| Constrained relaxation
| Initial velocity
- MD.Init.Velocity
- Keywords
| Initial velocity
- MD.maxIter
- Keywords
| Steepest decent optimization
| Examples and keywords
| Calculation of 'Energy vs.
- MD.NEB.Number.Images
- Examples and keywords
- MD.NEB.Spring.Const
- Examples and keywords
- MD.Opt.criterion
- Keywords
| Examples and keywords
- MD.Opt.DIIS.History
- Keywords
| EF, BFGS, RF, and
| Examples and keywords
- MD.Opt.StartDIIS
- Keywords
| EF, BFGS, RF, and
| 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
- MD.TimeStep
- Keywords
- MD.Type
- Keywords
| Steepest decent optimization
| EF, BFGS, RF, and
| NVE molecular dynamics
| Examples and keywords
| Calculation of 'Energy vs.
- MO.fileout
- Keywords
| Output files
| Output files
| LCAO coefficients
- MO.kpoint
- Keywords
| LCAO coefficients
- MO.Nkpoint
- Keywords
- 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.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.Output.for.TranMain
- Periodic system under zero
- NEGF.output_hks
- Step 1: The calculations
- NEGF.scf.Kgrid
- Step 2: The NEGF
| Step 2: The NEGF
| Step 3: The transmission
- NEGF.tran.energydiv
- Step 3: The transmission
- NEGF.tran.energyrange
- Step 3: The transmission
| Step 3: The transmission
- 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
- Step 3: The transmission
| Step 3: The transmission
| Step 3: The transmission
- NH.Mass.HeatBath
- Keywords
- Num.CntOrb.Atoms
- Keywords
| Orbital optimization
- num.HOMOs
- Keywords
- num.LUMOs
- Keywords
- OpticalConductivity.fileout
- Optical conductivity
- orbitalOpt.criterion
- Keywords
| Orbital optimization
- orbitalOpt.HistoryPulay
- Keywords
| Orbital optimization
- orbitalOpt.Method
- Keywords
| Orbital optimization
- orbitalOpt.Opt.maxIter
- Keywords
| Orbital optimization
- orbitalOpt.Opt.Method
- Keywords
| Orbital optimization
- orbitalOpt.scf.maxIter
- Keywords
| Orbital optimization
- orbitalOpt.SD.step
- Keywords
| Orbital optimization
- orbitalOpt.StartPulay
- Keywords
| 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
| 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
| Generalized divide-conquer method
| Krylov subspace method
| Large-scale calculation
- orderN.KrylovH.order
- Keywords
| Krylov subspace method
| Krylov subspace method
- orderN.KrylovS.order
- Keywords
| Krylov subspace method
| Krylov subspace method
| Krylov subspace method
- orderN.NumHoppings
- 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
| Generalized divide-conquer method
| Krylov subspace method
| Large-scale calculation
- 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.criterion
- Keywords
| Large-scale calculation
| Step 2: The NEGF
- scf.dftD
- DFT-D2 method for vdW
- scf.EigenvalueSolver
- Keywords
| Output files
| Output files
| Output files
| Divide-conquer method
| 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
| Large-scale calculation
| Fully relativistic
| Fully relativistic
- scf.ExtCharge.History
- Extrapolation scheme during MD
- scf.fixed.grid
- Fixing the relative position
- scf.Hubbard.Occupation
- Keywords
| LDA+U
- scf.Hubbard.U
- Keywords
| LDA+U
- scf.Init.Mixing.Weight
- Keywords
| General
| General
| General
| General
| General
- scf.Kerker.factor
- Keywords
| General
| General
| General
| General
| Automatic determination of Kerker's
- scf.Kgrid
- Keywords
| Band dispersion
| Fully relativistic
| Fully relativistic
| Step 1: The calculations
- scf.lapack.dste
- Keywords
| Band calculation
| Selection of lapack routine
| Selection of lapack routine
- scf.Max.Mixing.Weight
- Keywords
| General
| General
| General
| General
| General
| General
- scf.maxIter
- Keywords
- scf.Min.Mixing.Weight
- Keywords
| General
| General
| General
| General
| General
- scf.Mixing.EveryPulay
- Keywords
| General
| General
| General
| General
| General
- scf.Mixing.History
- Keywords
| General
| General
| General
| General
| General
| General
- scf.Mixing.StartPulay
- Keywords
| 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.restart
- Keywords
| General
| General
- scf.SpinOrbit.Coupling
- Keywords
| Fully relativistic
| Scalar relativistic treatment
- scf.SpinPolarization
- Keywords
| Output files
| Functional
| Non-collinear DFT
- scf.system.charge
- Keywords
| Optimization of PAO by
| Optimization of PAO by
| Charge doping
- scf.XcType
- Keywords
| Functional
- System.CurrrentDir
- Keywords
- System.Name
- Keywords
| General
| NVE molecular dynamics
| NVT molecular dynamics by
| Orbital magnetic moment
| General
- 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
- 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
2011-11-10