TRANSPORT
References: Bruck2014
Specifies the parameters for transport, sets parameters for the OMEN code, see also https://nano-tcad.ee.ethz.ch. [Edit on GitHub]
Keywords
Keyword descriptions
- COLZERO_THRESHOLD
Type: real
Default: 1.00000000E-012
Usage: COLZERO_THRESHOLDDescription: The smallest number that is not zero in the full diagonalization part.
- CONTACT_FILLING
Type: enum
Default: BAND_STRUCTUREDescription: Determination of the contact Fermi levels. Note that this keyword only works when the TRANSPORT_METHOD is specified as TRANSPORT.
Valid values:
BAND_STRUCTUREDetermine the Fermi levels from the band structure.DOSDetermine the Fermi levels from the density of states.
- CSR_SCREENING
Type: logical
Default: T
Lone keyword: TDescription: Whether distance screening should be applied to improve sparsity of CSR matrices.
- CUTOUT
Type: integer[2]
Default: 0 0
Usage: CUTOUTDescription: The number of atoms at the beginning and the end of the structure where the density should not be changed.
- DENSITY_MIXING
Type: real
Default: 1.00000000E+000
Usage: DENSITY_MIXINGDescription: Mixing parameter for a density mixing in OMEN.
- ENERGY_INTERVAL
Type: real
Default: 1.00000000E-003
Usage: ENERGY_INTERVALDescription: Distance between energy points in eV.
- EPS_DECAY
Type: real
Default: 1.00000000E-004
Usage: EPS_DECAYDescription: The smallest imaginary part that a decaying eigenvalue may have not to be considered as propagating.
- EPS_EIGVAL_DEGEN
Type: real
Default: 1.00000000E-006
Usage: EPS_EIGVAL_DEGENDescription: Filter for degenerate bands in the injection vector.
- EPS_FERMI
Type: real
Default: 0.00000000E+000
Usage: EPS_FERMIDescription: Cutoff for the tail of the Fermi function.
- EPS_LIMIT
Type: real
Default: 1.00000000E-004
Usage: EPS_LIMITDescription: The smallest eigenvalue that is kept.
- EPS_LIMIT_CC
Type: real
Default: 1.00000000E-006
Usage: EPS_LIMIT_CCDescription: The smallest eigenvalue that is kept on the complex contour.
- EPS_MU
Type: real
Default: 1.00000000E-006
Usage: EPS_MUDescription: Accuracy to which the Fermi level should be determined.
- EPS_SINGULARITY_CURVATURES
Type: real
Default: 1.00000000E-012
Usage: EPS_SINGULARITY_CURVATURESDescription: Filter for degenerate bands in the bandstructure.
- GPUS_PER_POINT
Type: integer
Default: 2
Usage: GPUS_PER_POINTDescription: Number of GPUs per energy point for SplitSolve. Needs to be a power of two
- INJECTION_METHOD
Type: enum
Default: BEYN
Usage: INJECTION_METHODDescription: Method to solve the eigenvalue problem for the open boundary conditions.
Valid values:
EVPFull eigenvalue solver.BEYNBeyn eigenvalue solver.
- LINEAR_SOLVER
Type: enum
Default: FULL
Usage: LINEAR_SOLVERDescription: Preferred solver for solving the linear system of equations.
Valid values:
SPLITSOLVESUPERLUMUMPSFULLBANDEDPARDISOUMFPACK
- MATRIX_INVERSION_METHOD
Type: enum
Default: FULL
Usage: MATRIX_INVERSION_METHODDescription: Preferred matrix inversion method.
Valid values:
FULLPEXSIPARDISORGF
- MIN_INTERVAL
Type: real
Default: 1.00000000E-004
Usage: MIN_INTERVALDescription: Smallest enery distance in energy vector.
- NUM_INTERVAL
Type: integer
Default: 10
Usage: NUM_INTERVALDescription: Max number of energy points per small interval.
- NUM_POLE
Type: integer
Default: 64
Usage: NUM_POLEDescription: The number of terms in the PEXSI’s pole expansion method.
- N_KPOINTS
Type: integer
Default: 64
Usage: N_KPOINTSDescription: The number of k points for determination of the singularities.
- N_POINTS_INV
Type: integer
Default: 64
Usage: N_POINTS_INVDescription: Number of integration points for the sigma solver on the complex contour.
- OBC_EQUILIBRIUM
Type: logical
Default: F
Lone keyword: TDescription: Compute the equilibrium density with open boundary conditions.
- QT_FORMALISM
Type: enum
Default: QTBM
Usage: QT_FORMALISMDescription: Preferred quantum transport formalism to compute the current and density.
Valid values:
NEGFThe non-equilibrium Green’s function formalism.QTBMThe quantum transmitting boundary method / wave-function formalism.
- REAL_AXIS_INTEGRATION_METHOD
Type: enum
Default: GAUSS_CHEBYSHEV
Usage: REAL_AXIS_INTEGRATION_METHODDescription: Integration method for the real axis.
Valid values:
GAUSS_CHEBYSHEVGauss-Chebyshev integration between singularity points.TRAPEZOIDAL_RULETrapezoidal rule on the total range.READRead integration points from a file (named E.dat).
- TASKS_PER_ENERGY_POINT
Type: integer
Default: 1
Usage: TASKS_PER_ENERGY_POINTDescription: Number of tasks per energy point. The value should be a divisor of the total number of MPI ranks.
- TASKS_PER_POLE
Type: integer
Default: 1
Usage: TASKS_PER_POLEDescription: Number of tasks per pole in the pole expansion method. The value should be a divisor of the total number of MPI ranks.
- TEMPERATURE
Type: real
Default: 3.00000000E+002 [K]
Usage: TEMPERATURE [K] 300.0Description: Temperature.
- TRANSPORT_METHOD
Type: enum
Default: TRANSPORT
Usage: TRANSPORT_METHODDescription: Preferred method for transport calculations.
Valid values:
TRANSPORTself-consistent CP2K and OMEN transport calculationsLOCAL_SCFCP2K valence Hamiltonian + OMEN self-consistent calculations on conduction electronsTRANSMISSIONself-consistent transmission calculations without applied bias voltage