SMEAGOL

References: Ahart2024

Parameters for NEGF/SMEAGOL simulation. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS

🔗

Type: logical
Default: F
Lone keyword: T

Description: Controls activation of SMEAGOL interface [Edit on GitHub]

AM.ATOMLISTBS

🔗

Type: integer[ ]
Usage: AM.AtomListBS {integer} {integer} .. {integer}

Description: Specifies a list of atoms to include. [Edit on GitHub]

AM.CRITERIUM

🔗

Type: real
Default: 2.00000000E+000

Description: AM.Criterium [Edit on GitHub]

AM.DELTAINIT

🔗

Type: real
Default: 1.00000000E-003

Description: AM.DeltaInit [Edit on GitHub]

AM.DELTATODE

🔗

Type: real
Default: 1.50000000E+000

Description: AM.DeltaToDe [Edit on GitHub]

AM.MAXDEPTH

🔗

Type: integer
Default: 15

Description: AM.MaxDepth [Edit on GitHub]

AM.NUMBERDIVISIONS

🔗

Type: integer
Default: 9

Description: AM.NumberDivisions [Edit on GitHub]

ATOMLEFTVCTE

🔗

Type: integer
Default: 1

Description: AtomLeftVcte [Edit on GitHub]

ATOMRIGHTVCTE

🔗

Type: integer
Default: -1

Description: AtomRightVcte [Edit on GitHub]

BS.ADD

🔗

Type: logical
Default: F
Lone keyword: T

Description: BS.Add [Edit on GitHub]

BS.DELTA

🔗

Type: real
Default: 0.00000000E+000

Description: BS.Delta [Edit on GitHub]

BS.ESKIP

🔗

Type: integer
Default: 1

Description: BS.ESkip [Edit on GitHub]

BS.METHOD

🔗

Type: integer
Default: 0

Description: BS.Method [Edit on GitHub]

BS.MIDDLEORBITAL

🔗

Type: integer
Default: 0

Description: BS.MiddleOrbital [Edit on GitHub]

BS.MINIMUM

🔗

Type: real
Default: 0.00000000E+000

Description: BS.Minimum [Edit on GitHub]

BS.SETOCCUPATION

🔗

Type: integer
Default: 1

Description: BS.SetOccupation [Edit on GitHub]

BS.SKIP

🔗

Type: integer
Default: 1

Description: BS.Skip [Edit on GitHub]

BS.SUBSYSTEMS

🔗

Type: integer
Default: 2

Description: BS.Subsystems [Edit on GitHub]

BS.SUBSYSTEMSDELTA

🔗

Type: real[ ]
Usage: BS.SubSystemsDelta {real} {real} .. {real}

Description: Specifies a list of atoms to include. [Edit on GitHub]

BS.TOLERANCE

🔗

Type: real
Default: 1.00000000E-005

Description: BS.Tolerance [Edit on GitHub]

BS.TYPEOFRUN

🔗

Type: integer
Default: 0

Description: BS.TypeOfRun [Edit on GitHub]

BS.WRITETRANSMISSION

🔗

Type: logical
Default: F
Lone keyword: T

Description: BS.WriteTransmission [Edit on GitHub]

BULKLEAD

🔗

Type: enum
Default: LR

Description: Lead label for bulk transport calculation [Edit on GitHub]

Valid values:

  • LR Identical left and right leads.

  • L Left bulk lead.

  • R Right bulk lead.

CALCIETS

🔗

Type: logical
Default: F
Lone keyword: T

Description: CalcIETS [Edit on GitHub]

CALCMPSH

🔗

Type: logical
Default: F
Lone keyword: T

Description: CalcMPSH [Edit on GitHub]

CB.MAXKAPPA

🔗

Type: real
Default: 0.00000000E+000

Description: CB.MaxKappa [Edit on GitHub]

CBS.PRINTWAVEFUNCTION

🔗

Type: logical
Default: F
Lone keyword: T

Description: CBS.PrintWaveFunction [Edit on GitHub]

CBS.SUBSYSTEM

🔗

Type: logical
Default: F
Lone keyword: T

Description: CBS.SubSystem [Edit on GitHub]

CURRENT.WRITETRANSMISSION

🔗

Type: logical
Default: F
Lone keyword: T

Description: Current.WriteTransmission [Edit on GitHub]

DELTA

🔗

Type: real
Default: 1.00000000E-010

Description: Delta [Edit on GitHub]

DELTATRANSMISSION

🔗

Type: real
Default: 0.00000000E+000

Description: DeltaTransmission [Edit on GitHub]

EM.ADDRHOGATE

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.AddRhoGate [Edit on GitHub]

EM.ADDVGISOLATEDLOCALCHARGES

🔗

Type: logical
Default: T
Lone keyword: T

Description: EM.AddVgIsolatedLocalCharges [Edit on GitHub]

EM.CALLIMPURITYSOLVER

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.CallImpuritySolver [Edit on GitHub]

EM.COMPUTEIMPURITYGFMATSUBARA

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.ComputeImpurityGfMatsubara [Edit on GitHub]

EM.COOPCALCULATE

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.COOPCalculate [Edit on GitHub]

EM.COOPNUMBEROFBONDS

🔗

Type: integer
Default: 0

Description: EM.COOPNumberOfBonds [Edit on GitHub]

EM.CURRENTDENSITY

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.CurrentDensity [Edit on GitHub]

EM.CURRENTDENSITYK

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.CurrentDensityK [Edit on GitHub]

EM.CURRENTDENSITYK_ENE

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.CurrentDensityK_Ene [Edit on GitHub]

EM.CURRENTDENSITYTRC

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.CurrentDensityTRC [Edit on GitHub]

EM.CURRENTFLUXFL_L

🔗

Type: real
Default: 1.00000000E+000

Description: EM.CurrentFluxFL_L [Edit on GitHub]

EM.CURRENTFLUXFL_R

🔗

Type: real
Default: 0.00000000E+000

Description: EM.CurrentFluxFL_R [Edit on GitHub]

EM.CURRENTFLUXFR_L

🔗

Type: real
Default: 0.00000000E+000

Description: EM.CurrentFluxFR_L [Edit on GitHub]

EM.CURRENTFLUXFR_R

🔗

Type: real
Default: 1.00000000E+000

Description: EM.CurrentFluxFR_R [Edit on GitHub]

EM.CURRENTFLUXORBITAL1

🔗

Type: integer
Default: -1

Description: EM.CurrentFluxOrbital1 [Edit on GitHub]

EM.CURRENTFLUXORBITAL2

🔗

Type: integer
Default: -1

Description: EM.CurrentFluxOrbital2 [Edit on GitHub]

EM.DEBUGRHOGATE

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.DebugRhoGate [Edit on GitHub]

EM.ENDCODE1

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.EndCode1 [Edit on GitHub]

EM.HSTOL

🔗

Type: real
Default: 1.00000000E-010

Description: EM.HSTol [Edit on GitHub]

EM.INVERSESOLVER

🔗

Type: integer
Default: 1

Description: EM.InverseSolver [Edit on GitHub]

EM.LDOS

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.LDOS [Edit on GitHub]

EM.LDOS3

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.LDOS3 [Edit on GitHub]

EM.LDOSLEADSPROJECTION

🔗

Type: integer
Default: 0

Description: EM.LDOSLeadsProjection [Edit on GitHub]

EM.NETRHOGATECHARGE

🔗

Type: real
Default: 0.00000000E+000

Description: EM.NetRhoGateCharge [Edit on GitHub]

EM.NONSELFCONSISTENTRUN

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.NonSelfConsistentRun [Edit on GitHub]

EM.NPROCESSORSDISTRIBUTEMATRICES

🔗

Type: integer
Default: 1

Description: EM.NProcessorsDistributeMatrices [Edit on GitHub]

EM.NPROCESSORSINVERSE

🔗

Type: integer
Default: 1

Description: EM.NProcessorsInverse [Edit on GitHub]

EM.NSETHBOUNDARYFROMLEADSL

🔗

Type: integer
Default: 1

Description: EM.NSetHBoundaryFromLeadsL [Edit on GitHub]

EM.NSETHBOUNDARYFROMLEADSR

🔗

Type: integer
Default: 1

Description: EM.NSetHBoundaryFromLeadsR [Edit on GitHub]

EM.ONEKP

🔗

Type: integer
Default: 0

Description: EM.OneKP [Edit on GitHub]

EM.ORDERN

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.OrderN [Edit on GitHub]

EM.OUTPUTINFO

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.OutputInfo [Edit on GitHub]

EM.PARALLELOVERKNUM

🔗

Type: integer
Default: 1

Description: EM.ParallelOverKNum [Edit on GitHub]

EM.PRINTIMPURITYGFMATSUBARA

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.PrintImpurityGfMatsubara [Edit on GitHub]

EM.RHOGATELXMAX

🔗

Type: real
Default: 0.00000000E+000 [bohr]

Description: EM.RhoGateLxMax [Edit on GitHub]

EM.RHOGATELXMIN

🔗

Type: real
Default: 0.00000000E+000 [bohr]

Description: EM.RhoGateLxMin [Edit on GitHub]

EM.RHOGATELYMAX

🔗

Type: real
Default: 0.00000000E+000 [bohr]

Description: EM.RhoGateLyMax [Edit on GitHub]

EM.RHOGATELYMIN

🔗

Type: real
Default: 0.00000000E+000 [bohr]

Description: EM.RhoGateLyMin [Edit on GitHub]

EM.RHOGATELZMAX

🔗

Type: real
Default: 0.00000000E+000 [bohr]

Description: EM.RhoGateLzMax [Edit on GitHub]

EM.RHOGATELZMIN

🔗

Type: real
Default: 0.00000000E+000 [bohr]

Description: EM.RhoGateLzMin [Edit on GitHub]

EM.ROTATESPINLEADSLEFT.PHI

🔗

Type: real
Default: 0.00000000E+000

Description: EM.RotateSpinLeadsLeft.Phi [Edit on GitHub]

EM.ROTATESPINLEADSLEFT.THETA

🔗

Type: real
Default: 0.00000000E+000

Description: EM.RotateSpinLeadsLeft.Theta [Edit on GitHub]

EM.ROTATESPINLEADSRIGHT.PHI

🔗

Type: real
Default: 0.00000000E+000

Description: EM.RotateSpinLeadsRight.Phi [Edit on GitHub]

EM.ROTATESPINLEADSRIGHT.THETA

🔗

Type: real
Default: 0.00000000E+000

Description: EM.RotateSpinLeadsRight.Theta [Edit on GitHub]

EM.SETHBOUNDARYFROMLEADS

🔗

Type: logical
Default: T
Lone keyword: T

Description: EM.SetHBoundaryFromLeads [Edit on GitHub]

EM.SETHLRZERO

🔗

Type: logical
Default: T
Lone keyword: T

Description: EM.SetHLRZero [Edit on GitHub]

EM.SETHLRZERORATIOLEFT

🔗

Type: real
Default: 1.00000000E+000

Description: EM.SetHLRZeroRatioLeft [Edit on GitHub]

EM.SETHLRZERORATIORIGHT

🔗

Type: real
Default: 1.00000000E+000

Description: EM.SetHLRZeroRatioRight [Edit on GitHub]

EM.SETRHOBOUNDARYFROMLEADS

🔗

Type: logical
Default: T
Lone keyword: T

Description: EM.SetRhoBoundaryFromLeads [Edit on GitHub]

EM.SETRHOBOUNDARYOVERLAPFROMLEADS

🔗

Type: logical
Default: T
Lone keyword: T

Description: EM.SetRhoBoundaryOverlapFromLeads [Edit on GitHub]

EM.SETRHOZEROIFHZERO

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.SetRhoZeroIfHZero [Edit on GitHub]

EM.SKIPEQUILIBRIUMRHO

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.SkipEquilibriumRho [Edit on GitHub]

EM.SKIPNONEQUILIBRIUMRHO

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.SkipNonEquilibriumRho [Edit on GitHub]

EM.SPINTORQUEK

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.SpinTorqueK [Edit on GitHub]

EM.SPINTORQUEKSCALE

🔗

Type: real
Default: 1.00000000E+000

Description: EM.SpinTorqueKScale [Edit on GitHub]

EM.TIMEREVERSAL

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.TimeReversal [Edit on GitHub]

EM.TIMINGS

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.Timings [Edit on GitHub]

EM.TMATRIX

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.TMatrix [Edit on GitHub]

EM.TMATRIXPDOS

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.TMatrixPDOS [Edit on GitHub]

EM.TMATRIXPDOSNWRITE

🔗

Type: integer
Default: 20

Description: EM.TMatrixPDOSNWrite [Edit on GitHub]

EM.TMATRIXSETPHASEINDEX

🔗

Type: integer
Default: -1

Description: EM.TMatrixSetPhaseIndex [Edit on GitHub]

EM.TMATRIXWFS

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.TMatrixWFS [Edit on GitHub]

EM.TRANSMISSIONRL

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.TransmissionRL [Edit on GitHub]

EM.TRCADDVCDFT

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.TRCAddVCDFT [Edit on GitHub]

EM.TRCCHANNELS

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.TRCChannels [Edit on GitHub]

EM.TRCCHANNELSWFS

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.TRCChannelsWFS [Edit on GitHub]

EM.TRCCHANNELSWFS_SKIPENE

🔗

Type: integer
Default: 100

Description: EM.TRCChannelsWFS_SkipEne [Edit on GitHub]

EM.TRCCHANNELSWFS_SKIPKP

🔗

Type: integer
Default: 100

Description: EM.TRCChannelsWFS_SkipKP [Edit on GitHub]

EM.TRCMAXCHANNELINDEX

🔗

Type: integer
Default: 0

Description: EM.TRCMaxChannelIndex [Edit on GitHub]

EM.TRCMINCHANNELINDEX

🔗

Type: integer
Default: 1

Description: EM.TRCMinChannelIndex [Edit on GitHub]

EM.TRCSPINCOMPONENTS

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.TRCSpinComponents [Edit on GitHub]

EM.TRCSPINCOMPONENTSORIBALSPLIT

🔗

Type: integer
Default: 0

Description: EM.TRCSpinComponentsOribalSplit [Edit on GitHub]

EM.WEIGHTRHO

🔗

Type: real
Default: 5.00000000E-001

Description: EM.WeightRho [Edit on GitHub]

EM.WRITENK

🔗

Type: logical
Default: F
Lone keyword: T

Description: EM.WriteNk [Edit on GitHub]

EMPDOSKSO

🔗

Type: logical
Default: F
Lone keyword: T

Description: EMPDOSKSO [Edit on GitHub]

ENERGLOWESTBOUND

🔗

Type: real
Default: -7.00000000E+000 [Ry]

Description: EnergLowestBound [Edit on GitHub]

ENERGYGRIDTYPE

🔗

Type: enum
Default: TRADITIONAL

Description: Type of energy grid [Edit on GitHub]

Valid values:

  • TRADITIONAL Traditional grid.

  • ADAPTIVEGRID Adaptive grid.

FINALTRANSMRANGE

🔗

Type: real
Default: -3.67500000E-001 [Ry]

Description: FinalTransmRange [Edit on GitHub]

HARTREELEADSBOTTOM

🔗

Type: real
Default: 0.00000000E+000 [Ry]

Description: HartreeLeadsBottom [Edit on GitHub]

HARTREELEADSLEFT

🔗

Type: real
Default: 0.00000000E+000 [bohr]

Description: HartreeLeadsLeft [Edit on GitHub]

HARTREELEADSRIGHT

🔗

Type: real
Default: 0.00000000E+000 [bohr]

Description: HartreeLeadsRight [Edit on GitHub]

IK_SELECT

🔗

Type: integer
Default: 0

Description: Ik_Select [Edit on GitHub]

INITTRANSMRANGE

🔗

Type: real
Default: -3.67500000E-001 [Ry]

Description: InitTransmRange [Edit on GitHub]

MD.TRCSAMPLING

🔗

Type: integer
Default: 1

Description: MD.TRCSampling [Edit on GitHub]

MD.TRCSKIP

🔗

Type: integer
Default: 0

Description: MD.TRCSkip [Edit on GitHub]

MPSHATOMFIRST

🔗

Type: integer
Default: 1

Description: MPSHAtomFirst [Edit on GitHub]

MPSHATOMLAST

🔗

Type: integer
Default: 1

Description: MPSHAtomLast [Edit on GitHub]

MPSHORBFIRST

🔗

Type: integer
Default: 1

Description: MPSHOrbFirst [Edit on GitHub]

MPSHORBLAST

🔗

Type: integer
Default: 1

Description: MPSHOrbLast [Edit on GitHub]

NENERGIMCIRCLE

🔗

Type: integer
Default: 32

Description: NenergImCircle [Edit on GitHub]

NENERGIMLINE

🔗

Type: integer
Default: 16

Description: NenergImLine [Edit on GitHub]

NENERGREAL

🔗

Type: integer
Default: 288

Description: NEnergReal [Edit on GitHub]

NIMAGES_IJ

🔗

Type: integer[2]
Default: 0 0
Usage: NIMAGES_IJ 3 3

Description: Number of cell images along i and j cell vectors. If missing, determine the number of images based on sparsity pattern of the overlap matrix. [Edit on GitHub]

NPOLES

🔗

Type: integer
Default: 16

Description: NPoles [Edit on GitHub]

NSLICES

🔗

Type: integer
Default: 1

Description: NSlices [Edit on GitHub]

NTRANSMPOINTS

🔗

Type: integer
Default: 100

Description: NTransmPoints [Edit on GitHub]

NUMBERLINEARMIX

🔗

Type: integer
Default: 1

Description: NumberLinearMix [Edit on GitHub]

PROJECT_NAME

🔗

Type: string
Default: smeagol_project

Description: Name of this SMEAGOL project. SMEAGOL writes certain quantities into files named as smeagol_project.EXTENSION. The length of the project name should not exceed 20 characters. [Edit on GitHub]

REGRESSION_TEST

🔗

Type: logical
Default: F
Lone keyword: T

Description: Enables regression test mode. Kohn-Sham and density matrices of semi-infinite leads are not written down. [Edit on GitHub]

RUN_TYPE

🔗

Type: enum
Default: BULKTRANSPORT

Description: Type of SMEAGOL calculation [Edit on GitHub]

Valid values:

  • BULKTRANSPORT Save Kohn-Sham and density matrices of semi-infinite leads.

  • EMTRANSPORT Run transport calculation for the extended molecule.

SETEMAX

🔗

Type: real
Default: 1.00000000E+000

Description: SetEmax [Edit on GitHub]

SETEMIN

🔗

Type: real
Default: -1.00000000E+000

Description: SetEmin [Edit on GitHub]

SETENERGYRANGE

🔗

Type: logical
Default: F
Lone keyword: T

Description: SetEnergyRange [Edit on GitHub]

SIGMA.CHECKACCURACY

🔗

Type: logical
Default: F
Lone keyword: T

Description: Sigma.CheckAccuracy [Edit on GitHub]

SIGMA.COMPLEXBANDS

🔗

Type: logical
Default: F
Lone keyword: T

Description: Sigma.ComplexBands [Edit on GitHub]

SIGMA.CSVD

🔗

Type: logical
Default: F
Lone keyword: T

Description: Sigma.CSVD [Edit on GitHub]

SIGMA.DKIMAG

🔗

Type: real
Default: 1.00000000E-006

Description: Sigma.Dkimag [Edit on GitHub]

SIGMA.DMAX

🔗

Type: real
Default: 1.00000000E-005

Description: Sigma.DMax [Edit on GitHub]

SIGMA.DOSVV

🔗

Type: logical
Default: F
Lone keyword: T

Description: Sigma.DOSVV [Edit on GitHub]

SIGMA.DSIGMADE

🔗

Type: logical
Default: F
Lone keyword: T

Description: Sigma.DSigmaDE [Edit on GitHub]

SIGMA.DSVDMAX

🔗

Type: real
Default: 5.00000000E-012

Description: Sigma.DSVDMax [Edit on GitHub]

SIGMA.DSVDMIN

🔗

Type: real
Default: 1.00000000E-015

Description: Sigma.DSVDMin [Edit on GitHub]

SIGMA.EIMAG

🔗

Type: real
Default: 0.00000000E+000

Description: Sigma.EImag [Edit on GitHub]

SIGMA.INVERTH1

🔗

Type: logical
Default: F
Lone keyword: T

Description: Sigma.InvertH1 [Edit on GitHub]

SIGMA.INVERTV

🔗

Type: logical
Default: F
Lone keyword: T

Description: Sigma.InvertV [Edit on GitHub]

SIGMA.METHOD

🔗

Type: integer
Default: 1

Description: Sigma.Method [Edit on GitHub]

SIGMA.NRERUNSIGMAMAX

🔗

Type: integer
Default: 3

Description: Sigma.NRerunSigmaMax [Edit on GitHub]

SIGMA.NX

🔗

Type: integer
Default: 1

Description: Sigma.Nx [Edit on GitHub]

SIGMA.NXLEFT

🔗

Type: integer
Default: 1

Description: Sigma.NxLeft [Edit on GitHub]

SIGMA.NXRIGHT

🔗

Type: integer
Default: 1

Description: Sigma.NxRight [Edit on GitHub]

SIGMA.NY

🔗

Type: integer
Default: 1

Description: Sigma.Ny [Edit on GitHub]

SIGMA.NYLEFT

🔗

Type: integer
Default: 1

Description: Sigma.NyLeft [Edit on GitHub]

SIGMA.NYRIGHT

🔗

Type: integer
Default: 1

Description: Sigma.NyRight [Edit on GitHub]

SIGMA.OVERWRITEHS

🔗

Type: logical
Default: T
Lone keyword: T

Description: Sigma.OverwriteHS [Edit on GitHub]

SIGMA.PDOS

🔗

Type: logical
Default: F
Lone keyword: T

Description: Sigma.PDOS [Edit on GitHub]

SIGMA.RNOISE

🔗

Type: real
Default: 1.00000000E+000

Description: Sigma.RNoise [Edit on GitHub]

SIGMA.SAVE

🔗

Type: integer
Default: 0

Description: SIGMA.Save [Edit on GitHub]

SIGMA.SKIPRIGHT

🔗

Type: logical
Default: F
Lone keyword: T

Description: Sigma.SkipRight [Edit on GitHub]

SIGMA.SKIPSVD

🔗

Type: real
Default: 1.00000000E+003

Description: Sigma.SkipSVD [Edit on GitHub]

SIGMA.SKIPTRANSMISSION

🔗

Type: logical
Default: F
Lone keyword: T

Description: Sigma.SkipTransmission [Edit on GitHub]

SIGMA.SVDTOLZERO

🔗

Type: real
Default: 1.00000000E-008

Description: Sigma.SVDTolZero [Edit on GitHub]

SIGMA.TOLAB

🔗

Type: real
Default: 1.00000000E-006

Description: Sigma.Tolab [Edit on GitHub]

SIGMA.WARNINOUTPUT

🔗

Type: real
Default: 1.00000000E-005 [Ry]

Description: Sigma.WarnInOutput [Edit on GitHub]

SIGMA.WIDEBANDIMAG

🔗

Type: real
Default: 0.00000000E+000

Description: Sigma.WideBandImag [Edit on GitHub]

SIGMA.WRITE

🔗

Type: logical
Default: F
Lone keyword: T

Description: Sigma.Write [Edit on GitHub]

SIGMA.WRITEEV

🔗

Type: logical
Default: F
Lone keyword: T

Description: Sigma.WriteEV [Edit on GitHub]

SIGMA.WRITETODISK

🔗

Type: logical
Default: F
Lone keyword: T

Description: Sigma.WriteToDisk [Edit on GitHub]

SKIPLASTITER

🔗

Type: logical
Default: F
Lone keyword: T

Description: SkipLastIter [Edit on GitHub]

SPINCONFLEADS

🔗

Type: integer
Default: 0

Description: SpinConfLeads [Edit on GitHub]

TEMPERATURE

🔗

Type: real
Default: 3.00000000E+002 [K]

Description: Electronic temperature of the extended molecule. Temperature of semi-infinite leads are taken from SMEAR / ELECTRONIC_TEMPERATURE keyword of relevant bulk-transport calculations. [Edit on GitHub]

TRANSMISSIONEMBED

🔗

Type: logical
Default: T
Lone keyword: T

Description: TransmissionEmbed [Edit on GitHub]

TRANSMISSIONOVERK

🔗

Type: logical
Default: F
Lone keyword: T

Description: TransmissionOverK [Edit on GitHub]

TRC.EMDOS

🔗

Type: logical
Default: F
Lone keyword: T

Description: TRC.EMDOS [Edit on GitHub]

TRC.EMPDOS

🔗

Type: logical
Default: F
Lone keyword: T

Description: TRC.EMPDOS [Edit on GitHub]

TRC.EMPDOSK

🔗

Type: logical
Default: F
Lone keyword: T

Description: TRC.EMPDOSK [Edit on GitHub]

TRC.LEADSDOS

🔗

Type: logical
Default: F
Lone keyword: T

Description: TRC.LeadsDOS [Edit on GitHub]

TRC.LEADSPDOS

🔗

Type: logical
Default: F
Lone keyword: T

Description: TRC.LeadsPDOS [Edit on GitHub]

TRC.TRCOVERKWRITEIK

🔗

Type: logical
Default: F
Lone keyword: T

Description: TRC.TrcOverKWriteIk [Edit on GitHub]

TRCDE

🔗

Type: real
Default: 0.00000000E+000 [Ry]

Description: TRCDE [Edit on GitHub]

TRCDEAUTO

🔗

Type: logical
Default: F
Lone keyword: T

Description: TRCDEAuto [Edit on GitHub]

TRCOEFFICIENTS

🔗

Type: logical
Default: F
Lone keyword: T

Description: TrCoefficients [Edit on GitHub]

TRCSCALEEF

🔗

Type: logical
Default: T
Lone keyword: T

Description: TRCScaleEf [Edit on GitHub]

TYPEOFINTEGRAL

🔗

Type: enum
Default: GAUSS-LEGENDRE

Description: Method to integrate Green’s functions [Edit on GitHub]

Valid values:

  • GAUSS-LEGENDRE Gauss-Legendre quadrature method.

  • GAUSS-CHEBYSHEV Gauss-Chebyshev quadrature method.

VBIAS

🔗

Type: real
Default: 0.00000000E+000 [Ry]

Description: VBias [Edit on GitHub]

VGATE

🔗

Type: real
Default: 0.00000000E+000 [Ry]

Description: VGate [Edit on GitHub]

ZBROADENINGG

🔗

Type: real
Default: 1.00000000E+000 [bohr]

Description: ZBroadeningG [Edit on GitHub]

ZEEMANTERMBX

🔗

Type: real
Default: 0.00000000E+000 [Ry]

Description: ZeemanTermBx [Edit on GitHub]

ZEEMANTERMBY

🔗

Type: real
Default: 0.00000000E+000 [Ry]

Description: ZeemanTermBy [Edit on GitHub]

ZEEMANTERMBZ

🔗

Type: real
Default: 0.00000000E+000 [Ry]

Description: ZeemanTermBz [Edit on GitHub]

ZLEFTVCTE

🔗

Type: real
Default: 0.00000000E+000 [bohr]

Description: ZLeftVcte [Edit on GitHub]

ZRIGHTVCTE

🔗

Type: real
Default: 0.00000000E+000 [bohr]

Description: ZRightVcte [Edit on GitHub]

ZVGATEL

🔗

Type: real
Default: 0.00000000E+000 [bohr]

Description: ZVGateL [Edit on GitHub]

ZVGATER

🔗

Type: real
Default: 0.00000000E+000 [bohr]

Description: ZVGateR [Edit on GitHub]