SMEAGOL

References: Ahart2024

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

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Controls activation of SMEAGOL interface [Edit on GitHub]

AM.ATOMLISTBS: integer

Usage: AM.SpeciesBS {integer} {integer} .. {integer}

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

AM.CRITERIUM: real = 2.00000000E+000

AM.Criterium [Edit on GitHub]

AM.DELTAINIT: real = 1.00000000E-003

AM.DeltaInit [Edit on GitHub]

AM.DELTATODE: real = 1.50000000E+000

AM.DeltaToDe [Edit on GitHub]

AM.MAXDEPTH: integer = 15

AM.MaxDepth [Edit on GitHub]

AM.NUMBERDIVISIONS: integer = 9

AM.NumberDivisions [Edit on GitHub]

ATOMLEFTVCTE: integer = 1

AtomLeftVcte [Edit on GitHub]

ATOMRIGHTVCTE: integer = -1

AtomRightVcte [Edit on GitHub]

BS.ADD: logical = F

Lone keyword: T

BS.Add [Edit on GitHub]

BS.DELTA: real = 0.00000000E+000

BS.Delta [Edit on GitHub]

BS.ESKIP: integer = 1

BS.ESkip [Edit on GitHub]

BS.METHOD: integer = 0

BS.Method [Edit on GitHub]

BS.MIDDLEORBITAL: integer = 0

BS.MiddleOrbital [Edit on GitHub]

BS.MINIMUM: real = 0.00000000E+000

BS.Minimum [Edit on GitHub]

BS.SETOCCUPATION: integer = 1

BS.SetOccupation [Edit on GitHub]

BS.SKIP: integer = 1

BS.Skip [Edit on GitHub]

BS.SUBSYSTEMS: integer = 2

BS.Subsystems [Edit on GitHub]

BS.SUBSYSTEMSDELTA: real

Usage: BS.SubSystemsDelta {real} {real} .. {real}

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

BS.TOLERANCE: real = 1.00000000E-005

BS.Tolerance [Edit on GitHub]

BS.TYPEOFRUN: integer = 0

BS.TypeOfRun [Edit on GitHub]

BS.WRITETRANSMISSION: logical = F

Lone keyword: T

BS.WriteTransmission [Edit on GitHub]

BULKLEAD: enum = LR

Valid values:

  • LR Identical left and right leads.

  • L Left bulk lead.

  • R Right bulk lead.

Lead label for bulk transport calculation [Edit on GitHub]

CALCIETS: logical = F

Lone keyword: T

CalcIETS [Edit on GitHub]

CALCMPSH: logical = F

Lone keyword: T

CalcMPSH [Edit on GitHub]

CB.MAXKAPPA: real = 0.00000000E+000

CB.MaxKappa [Edit on GitHub]

CBS.PRINTWAVEFUNCTION: logical = F

Lone keyword: T

CBS.PrintWaveFunction [Edit on GitHub]

CBS.SUBSYSTEM: logical = F

Lone keyword: T

CBS.SubSystem [Edit on GitHub]

CURRENT.WRITETRANSMISSION: logical = F

Lone keyword: T

Current.WriteTransmission [Edit on GitHub]

DELTA: real = 1.00000000E-010

Delta [Edit on GitHub]

DELTATRANSMISSION: real = 0.00000000E+000

DeltaTransmission [Edit on GitHub]

EM.ADDRHOGATE: logical = F

Lone keyword: T

EM.AddRhoGate [Edit on GitHub]

EM.ADDVGISOLATEDLOCALCHARGES: logical = T

Lone keyword: T

EM.AddVgIsolatedLocalCharges [Edit on GitHub]

EM.CALLIMPURITYSOLVER: logical = F

Lone keyword: T

EM.CallImpuritySolver [Edit on GitHub]

EM.COMPUTEIMPURITYGFMATSUBARA: logical = F

Lone keyword: T

EM.ComputeImpurityGfMatsubara [Edit on GitHub]

EM.COOPCALCULATE: logical = F

Lone keyword: T

EM.COOPCalculate [Edit on GitHub]

EM.COOPNUMBEROFBONDS: integer = 0

EM.COOPNumberOfBonds [Edit on GitHub]

EM.CURRENTDENSITY: logical = F

Lone keyword: T

EM.CurrentDensity [Edit on GitHub]

EM.CURRENTDENSITYK: logical = F

Lone keyword: T

EM.CurrentDensityK [Edit on GitHub]

EM.CURRENTDENSITYK_ENE: logical = F

Lone keyword: T

EM.CurrentDensityK_Ene [Edit on GitHub]

EM.CURRENTDENSITYTRC: logical = F

Lone keyword: T

EM.CurrentDensityTRC [Edit on GitHub]

EM.CURRENTFLUXFL_L: real = 1.00000000E+000

EM.CurrentFluxFL_L [Edit on GitHub]

EM.CURRENTFLUXFL_R: real = 0.00000000E+000

EM.CurrentFluxFL_R [Edit on GitHub]

EM.CURRENTFLUXFR_L: real = 0.00000000E+000

EM.CurrentFluxFR_L [Edit on GitHub]

EM.CURRENTFLUXFR_R: real = 1.00000000E+000

EM.CurrentFluxFR_R [Edit on GitHub]

EM.CURRENTFLUXORBITAL1: integer = -1

EM.CurrentFluxOrbital1 [Edit on GitHub]

EM.CURRENTFLUXORBITAL2: integer = -1

EM.CurrentFluxOrbital2 [Edit on GitHub]

EM.DEBUGRHOGATE: logical = F

Lone keyword: T

EM.DebugRhoGate [Edit on GitHub]

EM.ENDCODE1: logical = F

Lone keyword: T

EM.EndCode1 [Edit on GitHub]

EM.HSTOL: real = 1.00000000E-010

EM.HSTol [Edit on GitHub]

EM.INVERSESOLVER: integer = 1

EM.InverseSolver [Edit on GitHub]

EM.LDOS: logical = F

Lone keyword: T

EM.LDOS [Edit on GitHub]

EM.LDOS3: logical = F

Lone keyword: T

EM.LDOS3 [Edit on GitHub]

EM.LDOSLEADSPROJECTION: integer = 0

EM.LDOSLeadsProjection [Edit on GitHub]

EM.NETRHOGATECHARGE: real = 0.00000000E+000

EM.NetRhoGateCharge [Edit on GitHub]

EM.NONSELFCONSISTENTRUN: logical = F

Lone keyword: T

EM.NonSelfConsistentRun [Edit on GitHub]

EM.NPROCESSORSDISTRIBUTEMATRICES: integer = 1

EM.NProcessorsDistributeMatrices [Edit on GitHub]

EM.NPROCESSORSINVERSE: integer = 1

EM.NProcessorsInverse [Edit on GitHub]

EM.NSETHBOUNDARYFROMLEADSL: integer = 1

EM.NSetHBoundaryFromLeadsL [Edit on GitHub]

EM.NSETHBOUNDARYFROMLEADSR: integer = 1

EM.NSetHBoundaryFromLeadsR [Edit on GitHub]

EM.ONEKP: integer = 0

EM.OneKP [Edit on GitHub]

EM.ORDERN: logical = F

Lone keyword: T

EM.OrderN [Edit on GitHub]

EM.OUTPUTINFO: logical = F

Lone keyword: T

EM.OutputInfo [Edit on GitHub]

EM.PARALLELOVERKNUM: integer = 1

EM.ParallelOverKNum [Edit on GitHub]

EM.PRINTIMPURITYGFMATSUBARA: logical = F

Lone keyword: T

EM.PrintImpurityGfMatsubara [Edit on GitHub]

EM.RHOGATELXMAX: real = 0.00000000E+000 [bohr]

EM.RhoGateLxMax [Edit on GitHub]

EM.RHOGATELXMIN: real = 0.00000000E+000 [bohr]

EM.RhoGateLxMin [Edit on GitHub]

EM.RHOGATELYMAX: real = 0.00000000E+000 [bohr]

EM.RhoGateLyMax [Edit on GitHub]

EM.RHOGATELYMIN: real = 0.00000000E+000 [bohr]

EM.RhoGateLyMin [Edit on GitHub]

EM.RHOGATELZMAX: real = 0.00000000E+000 [bohr]

EM.RhoGateLzMax [Edit on GitHub]

EM.RHOGATELZMIN: real = 0.00000000E+000 [bohr]

EM.RhoGateLzMin [Edit on GitHub]

EM.ROTATESPINLEADSLEFT.PHI: real = 0.00000000E+000

EM.RotateSpinLeadsLeft.Phi [Edit on GitHub]

EM.ROTATESPINLEADSLEFT.THETA: real = 0.00000000E+000

EM.RotateSpinLeadsLeft.Theta [Edit on GitHub]

EM.ROTATESPINLEADSRIGHT.PHI: real = 0.00000000E+000

EM.RotateSpinLeadsRight.Phi [Edit on GitHub]

EM.ROTATESPINLEADSRIGHT.THETA: real = 0.00000000E+000

EM.RotateSpinLeadsRight.Theta [Edit on GitHub]

EM.SETHBOUNDARYFROMLEADS: logical = T

Lone keyword: T

EM.SetHBoundaryFromLeads [Edit on GitHub]

EM.SETHLRZERO: logical = T

Lone keyword: T

EM.SetHLRZero [Edit on GitHub]

EM.SETHLRZERORATIOLEFT: real = 1.00000000E+000

EM.SetHLRZeroRatioLeft [Edit on GitHub]

EM.SETHLRZERORATIORIGHT: real = 1.00000000E+000

EM.SetHLRZeroRatioRight [Edit on GitHub]

EM.SETRHOBOUNDARYFROMLEADS: logical = T

Lone keyword: T

EM.SetRhoBoundaryFromLeads [Edit on GitHub]

EM.SETRHOBOUNDARYOVERLAPFROMLEADS: logical = T

Lone keyword: T

EM.SetRhoBoundaryOverlapFromLeads [Edit on GitHub]

EM.SETRHOZEROIFHZERO: logical = F

Lone keyword: T

EM.SetRhoZeroIfHZero [Edit on GitHub]

EM.SKIPEQUILIBRIUMRHO: logical = F

Lone keyword: T

EM.SkipEquilibriumRho [Edit on GitHub]

EM.SKIPNONEQUILIBRIUMRHO: logical = F

Lone keyword: T

EM.SkipNonEquilibriumRho [Edit on GitHub]

EM.SPINTORQUEK: logical = F

Lone keyword: T

EM.SpinTorqueK [Edit on GitHub]

EM.SPINTORQUEKSCALE: real = 1.00000000E+000

EM.SpinTorqueKScale [Edit on GitHub]

EM.TIMEREVERSAL: logical = F

Lone keyword: T

EM.TimeReversal [Edit on GitHub]

EM.TIMINGS: logical = F

Lone keyword: T

EM.Timings [Edit on GitHub]

EM.TMATRIX: logical = F

Lone keyword: T

EM.TMatrix [Edit on GitHub]

EM.TMATRIXPDOS: logical = F

Lone keyword: T

EM.TMatrixPDOS [Edit on GitHub]

EM.TMATRIXPDOSNWRITE: integer = 20

EM.TMatrixPDOSNWrite [Edit on GitHub]

EM.TMATRIXSETPHASEINDEX: integer = -1

EM.TMatrixSetPhaseIndex [Edit on GitHub]

EM.TMATRIXWFS: logical = F

Lone keyword: T

EM.TMatrixWFS [Edit on GitHub]

EM.TRANSMISSIONRL: logical = F

Lone keyword: T

EM.TransmissionRL [Edit on GitHub]

EM.TRCADDVCDFT: logical = F

Lone keyword: T

EM.TRCAddVCDFT [Edit on GitHub]

EM.TRCCHANNELS: logical = F

Lone keyword: T

EM.TRCChannels [Edit on GitHub]

EM.TRCCHANNELSWFS: logical = F

Lone keyword: T

EM.TRCChannelsWFS [Edit on GitHub]

EM.TRCCHANNELSWFS_SKIPENE: integer = 100

EM.TRCChannelsWFS_SkipEne [Edit on GitHub]

EM.TRCCHANNELSWFS_SKIPKP: integer = 100

EM.TRCChannelsWFS_SkipKP [Edit on GitHub]

EM.TRCMAXCHANNELINDEX: integer = 0

EM.TRCMaxChannelIndex [Edit on GitHub]

EM.TRCMINCHANNELINDEX: integer = 1

EM.TRCMinChannelIndex [Edit on GitHub]

EM.TRCSPINCOMPONENTS: logical = F

Lone keyword: T

EM.TRCSpinComponents [Edit on GitHub]

EM.TRCSPINCOMPONENTSORIBALSPLIT: integer = 0

EM.TRCSpinComponentsOribalSplit [Edit on GitHub]

EM.WEIGHTRHO: real = 5.00000000E-001

EM.WeightRho [Edit on GitHub]

EM.WRITENK: logical = F

Lone keyword: T

EM.WriteNk [Edit on GitHub]

EMPDOSKSO: logical = F

Lone keyword: T

EMPDOSKSO [Edit on GitHub]

ENERGLOWESTBOUND: real = -7.00000000E+000 [Ry]

EnergLowestBound [Edit on GitHub]

ENERGYGRIDTYPE: enum = TRADITIONAL

Valid values:

  • TRADITIONAL Traditional grid.

  • ADAPTIVEGRID Adaptive grid.

Type of energy grid [Edit on GitHub]

FINALTRANSMRANGE: real = -3.67500000E-001 [Ry]

FinalTransmRange [Edit on GitHub]

HARTREELEADSBOTTOM: real = 0.00000000E+000 [Ry]

HartreeLeadsBottom [Edit on GitHub]

HARTREELEADSLEFT: real = 0.00000000E+000 [bohr]

HartreeLeadsLeft [Edit on GitHub]

HARTREELEADSRIGHT: real = 0.00000000E+000 [bohr]

HartreeLeadsRight [Edit on GitHub]

IK_SELECT: integer = 0

Ik_Select [Edit on GitHub]

INITTRANSMRANGE: real = -3.67500000E-001 [Ry]

InitTransmRange [Edit on GitHub]

MD.TRCSAMPLING: integer = 1

MD.TRCSampling [Edit on GitHub]

MD.TRCSKIP: integer = 0

MD.TRCSkip [Edit on GitHub]

MPSHATOMFIRST: integer = 1

MPSHAtomFirst [Edit on GitHub]

MPSHATOMLAST: integer = 1

MPSHAtomLast [Edit on GitHub]

MPSHORBFIRST: integer = 1

MPSHOrbFirst [Edit on GitHub]

MPSHORBLAST: integer = 1

MPSHOrbLast [Edit on GitHub]

NENERGIMCIRCLE: integer = 32

NenergImCircle [Edit on GitHub]

NENERGIMLINE: integer = 16

NenergImLine [Edit on GitHub]

NENERGREAL: integer = 288

NEnergReal [Edit on GitHub]

NIMAGES_IJ: integer[2] = 0 0

Usage: NIMAGES_IJ 3 3

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: integer = 16

NPoles [Edit on GitHub]

NSLICES: integer = 1

NSlices [Edit on GitHub]

NTRANSMPOINTS: integer = 100

NTransmPoints [Edit on GitHub]

NUMBERLINEARMIX: integer = 1

NumberLinearMix [Edit on GitHub]

PROJECT_NAME: string = smeagol_project

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: logical = F

Lone keyword: T

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

RUN_TYPE: enum = BULKTRANSPORT

Valid values:

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

  • EMTRANSPORT Run transport calculation for the extended molecule.

Type of SMEAGOL calculation [Edit on GitHub]

SETEMAX: real = 1.00000000E+000

SetEmax [Edit on GitHub]

SETEMIN: real = -1.00000000E+000

SetEmin [Edit on GitHub]

SETENERGYRANGE: logical = F

Lone keyword: T

SetEnergyRange [Edit on GitHub]

SIGMA.CHECKACCURACY: logical = F

Lone keyword: T

Sigma.CheckAccuracy [Edit on GitHub]

SIGMA.COMPLEXBANDS: logical = F

Lone keyword: T

Sigma.ComplexBands [Edit on GitHub]

SIGMA.CSVD: logical = F

Lone keyword: T

Sigma.CSVD [Edit on GitHub]

SIGMA.DKIMAG: real = 1.00000000E-006

Sigma.Dkimag [Edit on GitHub]

SIGMA.DMAX: real = 1.00000000E-005

Sigma.DMax [Edit on GitHub]

SIGMA.DOSVV: logical = F

Lone keyword: T

Sigma.DOSVV [Edit on GitHub]

SIGMA.DSIGMADE: logical = F

Lone keyword: T

Sigma.DSigmaDE [Edit on GitHub]

SIGMA.DSVDMAX: real = 5.00000000E-012

Sigma.DSVDMax [Edit on GitHub]

SIGMA.DSVDMIN: real = 1.00000000E-015

Sigma.DSVDMin [Edit on GitHub]

SIGMA.EIMAG: real = 0.00000000E+000

Sigma.EImag [Edit on GitHub]

SIGMA.INVERTH1: logical = F

Lone keyword: T

Sigma.InvertH1 [Edit on GitHub]

SIGMA.INVERTV: logical = F

Lone keyword: T

Sigma.InvertV [Edit on GitHub]

SIGMA.METHOD: integer = 1

Sigma.Method [Edit on GitHub]

SIGMA.NRERUNSIGMAMAX: integer = 3

Sigma.NRerunSigmaMax [Edit on GitHub]

SIGMA.NX: integer = 1

Sigma.Nx [Edit on GitHub]

SIGMA.NXLEFT: integer = 1

Sigma.NxLeft [Edit on GitHub]

SIGMA.NXRIGHT: integer = 1

Sigma.NxRight [Edit on GitHub]

SIGMA.NY: integer = 1

Sigma.Ny [Edit on GitHub]

SIGMA.NYLEFT: integer = 1

Sigma.NyLeft [Edit on GitHub]

SIGMA.NYRIGHT: integer = 1

Sigma.NyRight [Edit on GitHub]

SIGMA.OVERWRITEHS: logical = T

Lone keyword: T

Sigma.OverwriteHS [Edit on GitHub]

SIGMA.PDOS: logical = F

Lone keyword: T

Sigma.PDOS [Edit on GitHub]

SIGMA.RNOISE: real = 1.00000000E+000

Sigma.RNoise [Edit on GitHub]

SIGMA.SAVE: integer = 0

SIGMA.Save [Edit on GitHub]

SIGMA.SKIPRIGHT: logical = F

Lone keyword: T

Sigma.SkipRight [Edit on GitHub]

SIGMA.SKIPSVD: real = 1.00000000E+003

Sigma.SkipSVD [Edit on GitHub]

SIGMA.SKIPTRANSMISSION: logical = F

Lone keyword: T

Sigma.SkipTransmission [Edit on GitHub]

SIGMA.SVDTOLZERO: real = 1.00000000E-008

Sigma.SVDTolZero [Edit on GitHub]

SIGMA.TOLAB: real = 1.00000000E-006

Sigma.Tolab [Edit on GitHub]

SIGMA.WARNINOUTPUT: real = 1.00000000E-005 [Ry]

Sigma.WarnInOutput [Edit on GitHub]

SIGMA.WIDEBANDIMAG: real = 0.00000000E+000

Sigma.WideBandImag [Edit on GitHub]

SIGMA.WRITE: logical = F

Lone keyword: T

Sigma.Write [Edit on GitHub]

SIGMA.WRITEEV: logical = F

Lone keyword: T

Sigma.WriteEV [Edit on GitHub]

SIGMA.WRITETODISK: logical = F

Lone keyword: T

Sigma.WriteToDisk [Edit on GitHub]

SKIPLASTITER: logical = F

Lone keyword: T

SkipLastIter [Edit on GitHub]

SPINCONFLEADS: integer = 0

SpinConfLeads [Edit on GitHub]

TEMPERATURE: real = 3.00000000E+002 [K]

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: logical = T

Lone keyword: T

TransmissionEmbed [Edit on GitHub]

TRANSMISSIONOVERK: logical = F

Lone keyword: T

TransmissionOverK [Edit on GitHub]

TRC.EMDOS: logical = F

Lone keyword: T

TRC.EMDOS [Edit on GitHub]

TRC.EMPDOS: logical = F

Lone keyword: T

TRC.EMPDOS [Edit on GitHub]

TRC.EMPDOSK: logical = F

Lone keyword: T

TRC.EMPDOSK [Edit on GitHub]

TRC.LEADSDOS: logical = F

Lone keyword: T

TRC.LeadsDOS [Edit on GitHub]

TRC.LEADSPDOS: logical = F

Lone keyword: T

TRC.LeadsPDOS [Edit on GitHub]

TRC.TRCOVERKWRITEIK: logical = F

Lone keyword: T

TRC.TrcOverKWriteIk [Edit on GitHub]

TRCDE: real = 0.00000000E+000 [Ry]

TRCDE [Edit on GitHub]

TRCDEAUTO: logical = F

Lone keyword: T

TRCDEAuto [Edit on GitHub]

TRCOEFFICIENTS: logical = F

Lone keyword: T

TrCoefficients [Edit on GitHub]

TRCSCALEEF: logical = T

Lone keyword: T

TRCScaleEf [Edit on GitHub]

TYPEOFINTEGRAL: enum = GAUSS-LEGENDRE

Valid values:

  • GAUSS-LEGENDRE Gauss-Legendre quadrature method.

  • GAUSS-CHEBYSHEV Gauss-Chebyshev quadrature method.

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

VBIAS: real = 0.00000000E+000 [Ry]

VBias [Edit on GitHub]

VGATE: real = 0.00000000E+000 [Ry]

VGate [Edit on GitHub]

ZBROADENINGG: real = 1.00000000E+000 [bohr]

ZBroadeningG [Edit on GitHub]

ZEEMANTERMBX: real = 0.00000000E+000 [Ry]

ZeemanTermBx [Edit on GitHub]

ZEEMANTERMBY: real = 0.00000000E+000 [Ry]

ZeemanTermBy [Edit on GitHub]

ZEEMANTERMBZ: real = 0.00000000E+000 [Ry]

ZeemanTermBz [Edit on GitHub]

ZLEFTVCTE: real = 0.00000000E+000 [bohr]

ZLeftVcte [Edit on GitHub]

ZRIGHTVCTE: real = 0.00000000E+000 [bohr]

ZRightVcte [Edit on GitHub]

ZVGATEL: real = 0.00000000E+000 [bohr]

ZVGateL [Edit on GitHub]

ZVGATER: real = 0.00000000E+000 [bohr]

ZVGateR [Edit on GitHub]