SMEAGOL

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

Valid values:

BULKTRANSPORT Save Kohn-Sham and density matrices of semi-infinite leads.
EMTRANSPORT Run transport calculation for the extended molecule.

[Edit on GitHub]

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