Section CONTACT

• Parameters for defining device contacts.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / TRANSPORT / CONTACT

• This section can be repeated.

• Subsections

  • none

• Keywords

  • BANDWIDTH
  • INJECTING_CONTACT
  • INJECTION_SIGN
  • N_ATOMS
  • START

• 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: 0

  INJECTING_CONTACT
  	INJECTING_CONTACT {Logical}
  	whether or not the contact can inject electrons.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  INJECTION_SIGN
  	INJECTION_SIGN {Keyword}
  	Contact unit cell interacts with unit cells to the right (positive) or to the left (negative).
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: POSITIVE
  	List of valid keywords: NEGATIVE When the contact unit cell is at the lower right corner of the Hamiltonian. POSITIVE When the contact unit cell is at the upper left corner of the Hamiltonian.

  N_ATOMS
  	N_ATOMS {Integer}
  	Number of atoms in the contact unit cell.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  START
  	START {Integer}
  	Index of the first atom in the contact unit cell. Set to 0 to define the contact unit cell as the first/last N_ATOMS of the structure (after cutout)
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0