Section TRANSPORT

• Specifies the parameters for transport, sets parameters for the OMEN code, see also http://www.nano-tcad.ethz.ch/

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / TRANSPORT

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • BANDWIDTH
  • COLZERO_THRESHOLD
  • CORES_PER_NODE
  • DENSITY_MATRIX_CONSTRUCTION_METHOD
  • ENERGY_INTERVAL
  • EPS_DECAY
  • EPS_EIGVAL_DEGEN
  • EPS_LIMIT
  • EPS_MU
  • EPS_SINGULARITY_CURVATURES
  • MIN_INTERVAL
  • NUM_CONTACTS
  • NUM_INTERVAL
  • N_ABSCISSAE
  • N_CELLS
  • N_DOF
  • N_KPOINTS
  • TASKS_PER_POINT
  • TEMPERATURE

• Keyword descriptions

  BANDWIDTH
  	BANDWIDTH {Integer}
  	The number of neighboring unit cells that one unit cell interacts with.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 2

  COLZERO_THRESHOLD
  	COLZERO_THRESHOLD {Real}
  	The smallest number that is not zero in the full diagonalization part.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-12

  CORES_PER_NODE
  	CORES_PER_NODE {Integer}
  	Number of cores per node.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  DENSITY_MATRIX_CONSTRUCTION_METHOD
  	DENSITY_MATRIX_CONSTRUCTION_METHOD {Keyword}
  	Method used for constructing the density matrix
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DIAG
  	List of valid keywords: DIAG diagonalization using ScaLapack routines EXPER experimental code MISC miscellaneous method TRANSPORT transport code

  ENERGY_INTERVAL
  	ENERGY_INTERVAL {Real}
  	Average distance for big intervals in energy vector.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-02

  EPS_DECAY
  	EPS_DECAY {Real}
  	The smallest imaginary part that a decaying eigenvalue may have not to be considered as propagating.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-06

  EPS_EIGVAL_DEGEN
  	EPS_EIGVAL_DEGEN {Real}
  	Filter for degenerate bands in the injection vector.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-04

  EPS_LIMIT
  	EPS_LIMIT {Real}
  	The smallest eigenvalue that is kept.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-06

  EPS_MU
  	EPS_MU {Real}
  	Accuracy to which the Fermi level should be determined.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00

  EPS_SINGULARITY_CURVATURES
  	EPS_SINGULARITY_CURVATURES {Real}
  	Filter for degenerate bands in the bandstructure.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-12

  MIN_INTERVAL
  	MIN_INTERVAL {Real}
  	Smallest enery distance in energy vector.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-04

  NUM_CONTACTS
  	NUM_CONTACTS {Integer}
  	The number of contacts.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 2

  NUM_INTERVAL
  	NUM_INTERVAL {Integer}
  	Max number of energy points per small interval.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10

  N_ABSCISSAE
  	N_ABSCISSAE {Integer}
  	The number of abscissae per integration interval on the real axis.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  N_CELLS
  	N_CELLS {Integer}
  	The number of unit cells.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5

  N_DOF
  	N_DOF {Integer}
  	Number of degrees of freedom for the contact unit cell.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  N_KPOINTS
  	N_KPOINTS {Integer}
  	The number of k points for determination of the singularities.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 64

  TASKS_PER_POINT
  	TASKS_PER_POINT {Integer}
  	Number of tasks per energy point.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  TEMPERATURE
  	TEMPERATURE {Real}
  	Temperature.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.47323944E+07
  	Default unit: [K]