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]