Section SMEAR

• Define the smearing of the MO occupation numbers

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XAS / SMEAR

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • ELECTRONIC_TEMPERATURE
  • EPS_FERMI_DIRAC
  • FIXED_MAGNETIC_MOMENT
  • LIST
  • METHOD
  • WINDOW_SIZE

• Keyword descriptions

  SECTION_PARAMETERS
  	&SMEAR ON
  	Controls the activation of smearing
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ELECTRONIC_TEMPERATURE
  	ELECTRONIC_TEMPERATURE [K] 300
  	Electronic temperature in the case of Fermi-Dirac smearing
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+02
  	Default unit: [K]
  	Alias names for this keyword: ELEC_TEMP, TELEC

  EPS_FERMI_DIRAC
  	EPS_FERMI_DIRAC 1.0E-6
  	Accuracy checks on occupation numbers use this as a tolerance
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-10

  FIXED_MAGNETIC_MOMENT
  	FIXED_MAGNETIC_MOMENT 1.5
  	Imposed difference between the numbers of electrons of spin up and spin down: m = n(up) - n(down). A negative value (default) allows for a change of the magnetic moment. -1 specifically keeps an integer number of spin up and spin down electrons.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+02

  LIST
  	LIST 2.0 0.6666 0.6666 0.66666 0.0 0.0
  	A list of fractional occupations to use. Must match the number of states and sum up to the correct number of electrons
  	This optional keyword cannot be repeated and it expects a list of reals.

  METHOD
  	METHOD FERMI_DIRAC
  	Smearing method to be applied
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ENERGY_WINDOW
  	List of valid keywords: ENERGY_WINDOW Energy window defined by the keyword WINDOW_SIZE FERMI_DIRAC Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE LIST Use a fixed list of occupations

  WINDOW_SIZE
  	WINDOW_SIZE [EV] 0.3
  	Size of the energy window centred at the Fermi level
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [hartree]