# SMEAR

Define the smearing of the MO occupation numbers [Edit on GitHub]

## Keywords

- SECTION_PARAMETERS

- ELECTRONIC_TEMPERATURE

- EPS_FERMI_DIRAC

- FIXED_MAGNETIC_MOMENT

- LIST

- METHOD

- WINDOW_SIZE

## Keyword descriptions

SECTION_PARAMETERS: logical = F

  Lone keyword: `T`

  Usage: &SMEAR ON

  Controls the activation of smearing [Edit on GitHub]

ELECTRONIC_TEMPERATURE: real = 3.00000000E+002 [K]

  Aliases: ELEC_TEMP ,TELEC

  Usage: ELECTRONIC_TEMPERATURE [K] 300

  Electronic temperature in the case of Fermi-Dirac smearing [Edit on GitHub]

EPS_FERMI_DIRAC: real = 1.00000000E-010

  Usage: EPS_FERMI_DIRAC 1.0E-6

  Accuracy checks on occupation numbers use this as a tolerance [Edit on GitHub]

FIXED_MAGNETIC_MOMENT: real = -1.00000000E+002

  Usage: 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. [Edit on GitHub]

LIST: real[ ]

  Usage: 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 [Edit on GitHub]

METHOD: enum = ENERGY_WINDOW

  Usage: METHOD Fermi_Dirac

  Valid values:

  - `FERMI_DIRAC` Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE

  - `ENERGY_WINDOW` Energy window defined by the keyword WINDOW_SIZE

  - `LIST` Use a fixed list of occupations

  Smearing method to be applied [Edit on GitHub]

WINDOW_SIZE: real = 0.00000000E+000 [hartree]

  Usage: WINDOW_SIZE [eV] 0.3

  Size of the energy window centred at the Fermi level [Edit on GitHub]