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.

• This section cites the following reference: [Bruck2014]

• Subsections

  • CONTACT

• Keywords

  • COLZERO_THRESHOLD
  • CSR_SCREENING
  • CUTOUT
  • ENERGY_INTERVAL
  • EPS_DECAY
  • EPS_EIGVAL_DEGEN
  • EPS_LIMIT
  • EPS_MU
  • EPS_SINGULARITY_CURVATURES
  • INJECTION_METHOD
  • LINEAR_SOLVER
  • MIN_INTERVAL
  • NUM_INTERVAL
  • N_ABSCISSAE
  • N_KPOINTS
  • ROW_DISTRIBUTION
  • TASKS_PER_POINT
  • TEMPERATURE
  • TRANSPORT_METHOD

• Keyword descriptions

  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-012

  CSR_SCREENING
  	CSR_SCREENING {Logical}
  	Whether distance screening should be applied to improve sparsity of CSR matrices.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  CUTOUT
  	CUTOUT {Integer} {Integer}
  	Degrees of freedom at the beginning and the end of the structure where the density should not be changed.
  	This keyword cannot be repeated and it expects precisely 2 integers.
  	Default values: 0 0

  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-003

  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-004

  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-006

  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-004

  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: 1.00000000E-006

  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-012

  INJECTION_METHOD
  	INJECTION_METHOD {Keyword}
  	Method to solve the eigenvalue problem for the open boundary conditions.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: BEYN
  	List of valid keywords: BEYN Beyn eigenvalue solver. EVP Full eigenvalue solver.

  LINEAR_SOLVER
  	LINEAR_SOLVER {Keyword}
  	Solver to solve the linear system of equations.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: SUPERLU
  	List of valid keywords: MUMPS Without description, yet. SPLITSOLVE Without description, yet. SUPERLU Without description, yet.

  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-004

  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_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

  ROW_DISTRIBUTION
  	ROW_DISTRIBUTION {Keyword}
  	How to distribute matrix rows over tasks.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: CEILING
  	List of valid keywords: CEILING Each task holds ceiling(N/TASKS_PER_POINT) rows for a total of N matrix rows DBCSR Each task holds floor(N_BLOCK/TASKS_PER_POINT) DBCSR block rows for a total of N_BLOCK block rows FLOOR Each task holds floor(N/TASKS_PER_POINT) rows for a total of N matrix rows

  TASKS_PER_POINT
  	TASKS_PER_POINT {Integer}
  	Minimum 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+007
  	Default unit: [K]

  TRANSPORT_METHOD
  	TRANSPORT_METHOD {Keyword}
  	Preferred method for transport calculations.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: TRANSPORT
  	List of valid keywords: DIAG standard diagonalization using ScaLapack routines LOCAL_SCF CP2K valence Hamiltonian + OMEN self-consistent calculations on conduction electrons TRANSMISSION self-consistent transmission calculations without applied bias voltage TRANSPORT self-consistent CP2K and OMEN transport calculations WRITEOUT write out the Hamiltonian and overlap matrices