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_THRESHOLD
Description: The smallest number that is not zero in the full diagonalization part. [Edit on GitHub]
CONTACT_FILLING
Type: enum
Default: BAND_STRUCTURE
Description: Determination of the contact Fermi levels. Note that this keyword only works when the TRANSPORT_METHOD is specified as TRANSPORT. [Edit on GitHub]
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: T
Description: Whether distance screening should be applied to improve sparsity of CSR matrices. [Edit on GitHub]
CUTOUT
Type: integer[2]
Default: 0 0
Usage: CUTOUT
Description: The number of atoms at the beginning and the end of the structure where the density should not be changed. [Edit on GitHub]
DENSITY_MIXING
Type: real
Default: 1.00000000E+000
Usage: DENSITY_MIXING
Description: Mixing parameter for a density mixing in OMEN. [Edit on GitHub]
ENERGY_INTERVAL
Type: real
Default: 1.00000000E-003
Usage: ENERGY_INTERVAL
Description: Distance between energy points in eV. [Edit on GitHub]
EPS_DECAY
Type: real
Default: 1.00000000E-004
Usage: EPS_DECAY
Description: The smallest imaginary part that a decaying eigenvalue may have not to be considered as propagating. [Edit on GitHub]
EPS_EIGVAL_DEGEN
Type: real
Default: 1.00000000E-006
Usage: EPS_EIGVAL_DEGEN
Description: Filter for degenerate bands in the injection vector. [Edit on GitHub]
EPS_FERMI
Type: real
Default: 0.00000000E+000
Usage: EPS_FERMI
Description: Cutoff for the tail of the Fermi function. [Edit on GitHub]
EPS_LIMIT
Type: real
Default: 1.00000000E-004
Usage: EPS_LIMIT
Description: The smallest eigenvalue that is kept. [Edit on GitHub]
EPS_LIMIT_CC
Type: real
Default: 1.00000000E-006
Usage: EPS_LIMIT_CC
Description: The smallest eigenvalue that is kept on the complex contour. [Edit on GitHub]
EPS_MU
Type: real
Default: 1.00000000E-006
Usage: EPS_MU
Description: Accuracy to which the Fermi level should be determined. [Edit on GitHub]
EPS_SINGULARITY_CURVATURES
Type: real
Default: 1.00000000E-012
Usage: EPS_SINGULARITY_CURVATURES
Description: Filter for degenerate bands in the bandstructure. [Edit on GitHub]
GPUS_PER_POINT
Type: integer
Default: 2
Usage: GPUS_PER_POINT
Description: Number of GPUs per energy point for SplitSolve. Needs to be a power of two [Edit on GitHub]
INJECTION_METHOD
Type: enum
Default: BEYN
Usage: INJECTION_METHOD
Description: Method to solve the eigenvalue problem for the open boundary conditions. [Edit on GitHub]
Valid values:
EVPFull eigenvalue solver.BEYNBeyn eigenvalue solver.
LINEAR_SOLVER
Type: enum
Default: FULL
Usage: LINEAR_SOLVER
Description: Preferred solver for solving the linear system of equations. [Edit on GitHub]
Valid values:
SPLITSOLVESUPERLUMUMPSFULLBANDEDPARDISOUMFPACK
MATRIX_INVERSION_METHOD
Type: enum
Default: FULL
Usage: MATRIX_INVERSION_METHOD
Description: Preferred matrix inversion method. [Edit on GitHub]
Valid values:
FULLPEXSIPARDISORGF
MIN_INTERVAL
Type: real
Default: 1.00000000E-004
Usage: MIN_INTERVAL
Description: Smallest enery distance in energy vector. [Edit on GitHub]
NUM_INTERVAL
Type: integer
Default: 10
Usage: NUM_INTERVAL
Description: Max number of energy points per small interval. [Edit on GitHub]
NUM_POLE
Type: integer
Default: 64
Usage: NUM_POLE
Description: The number of terms in the PEXSI’s pole expansion method. [Edit on GitHub]
N_KPOINTS
Type: integer
Default: 64
Usage: N_KPOINTS
Description: The number of k points for determination of the singularities. [Edit on GitHub]
N_POINTS_INV
Type: integer
Default: 64
Usage: N_POINTS_INV
Description: Number of integration points for the sigma solver on the complex contour. [Edit on GitHub]
OBC_EQUILIBRIUM
Type: logical
Default: F
Lone keyword: T
Description: Compute the equilibrium density with open boundary conditions. [Edit on GitHub]
QT_FORMALISM
Type: enum
Default: QTBM
Usage: QT_FORMALISM
Description: Preferred quantum transport formalism to compute the current and density. [Edit on GitHub]
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_METHOD
Description: Integration method for the real axis. [Edit on GitHub]
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_POINT
Description: Number of tasks per energy point. The value should be a divisor of the total number of MPI ranks. [Edit on GitHub]
TASKS_PER_POLE
Type: integer
Default: 1
Usage: TASKS_PER_POLE
Description: Number of tasks per pole in the pole expansion method. The value should be a divisor of the total number of MPI ranks. [Edit on GitHub]
TEMPERATURE
Type: real
Default: 3.00000000E+002 [K]
Usage: TEMPERATURE [K] 300.0
Description: Temperature. [Edit on GitHub]
TRANSPORT_METHOD
Type: enum
Default: TRANSPORT
Usage: TRANSPORT_METHOD
Description: Preferred method for transport calculations. [Edit on GitHub]
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