Index

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 | Conventional 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 | Conventional pseudopotentials | User definition of atomic | Orbital optimization | Fully relativistic | General | General | General

DFTD.a1

DFT-D3 method

DFTD.a2

DFT-D3 method

DFTD.IntDirection

DFT-D2 method

DFTD.periodicity

DFT-D2 method

DFTD.rcut

DFT-D2 method

DFTD.scale6

DFT-D2 method | DFT-D3 method

DFTD.scale8

DFT-D3 method

DFTD.sr6

DFT-D3 method

DFTD.Unit

DFT-D2 method

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

Energy.Decomposition

Orbitally decomposed total energy

ESM.buffer.range

General

ESM.potential.diff

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 | Electro-static potential fitting

level.of.stdout

Keywords

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

MD.maxIter

Keywords | Steepest decent optimization | Examples and keywords | Energy vs. lattice constant

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 | Examples | NVE molecular dynamics | Examples and keywords | Energy vs. lattice constant

memory.usage.fileout

Analysis of memory usage

MO.fileout

Keywords | Output files | Output files | LCAO coefficients

MO.kpoint

Keywords | LCAO coefficients

MO.Nkpoint

Keywords

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.Kgrid

Step 2: The NEGF | Step 2: The NEGF | Transmission, total current, and

NEGF.tran.Analysis

Running again the step

NEGF.tran.Channel

Eigenchannel analysis | Running again the step

NEGF.tran.CurrentDensity

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

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

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 | 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.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 | Combination of the O(N) | Step 2: The NEGF

scf.dftD

DFT-D2 method

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 | 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

scf.Hubbard.Occupation

Keywords | LDA+U

scf.Hubbard.U

Keywords | LDA+U

scf.Init.Mixing.Weight

Keywords | General | 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.Max.Mixing.Weight

Keywords | General | General | General | General | General | General | General

scf.maxIter

Keywords

scf.Min.Mixing.Weight

Keywords | General | General | General | General | General | General

scf.Mixing.EveryPulay

Keywords | General | General | General | General | General | General

scf.Mixing.History

Keywords | General | General | General | General | General | General | General

scf.Mixing.StartPulay

Keywords | 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

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

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.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

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