Section CELL

• Atoms belonging to a single bulk contact unit cell. Bulk Hamiltonian will be contstructed using two such unit cells instead of performing k-point bulk calculation. FORCE_EVAL_SECTION must be 0.

• Section path: CP2K_INPUT / NEGF / CONTACT / BULK_REGION / CELL

• This section can be repeated.

• Subsections

  • none

• Keywords

  • LIST
  • MOLNAME

• Keyword descriptions

  LIST
  	LIST {Integer} ... or a range {Integer}..{Integer}
  	Specifies a list of atoms.
  	This keyword can be repeated and it expects a list of integers.

  MOLNAME
  	MOLNAME {Word} ...
  	Specifies a list of named molecular fragments.
  	This keyword can be repeated and it expects a list of words.