Section CONTACT

• Section defining the contact region of NEGF setup.

• Section path: CP2K_INPUT / NEGF / CONTACT

• This section can be repeated.

• Subsections

  • BULK_REGION
  • PRINT
  • SCREENING_REGION

• Keywords

  • ELECTRIC_POTENTIAL
  • FERMI_LEVEL
  • FORCE_EVAL_SECTION
  • REFINE_FERMI_LEVEL
  • TEMPERATURE

• Keyword descriptions

  ELECTRIC_POTENTIAL
  	ELECTRIC_POTENTIAL {Real}
  	External electrostatic potential applied to the given contact.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [hartree]

  FERMI_LEVEL
  	FERMI_LEVEL {Real}
  	Contact Fermi level at the given temperature. If this keyword is not given explicitly, the Fermi level will be automatically computed prior the actual NEGF calculation.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [hartree]

  FORCE_EVAL_SECTION
  	FORCE_EVAL_SECTION {Integer}
  	Index of the FORCE_EVAL section which will be used for bulk calculation.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  REFINE_FERMI_LEVEL
  	REFINE_FERMI_LEVEL {Logical}
  	Compute the Fermi level using the value from the FERMI_LEVEL keyword as a starting point. By default the Fermi level is computed only when the keyword FERMI_LEVEL is not given explicitly.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  TEMPERATURE
  	TEMPERATURE {Real}
  	Electronic temperature.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+002
  	Default unit: [K]