The CP2K project : input section SMEAR

Section SMEAR

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%SCF%SMEAR.

Define the smearing of the MO occupation numbers. This section can not be repeated and can be optional.

Subsections

None

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
&SMEAR ON
Controls the activation of smearing
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
METHOD
METHOD Fermi_Dirac
Smearing method to be applied
This optional keyword expects a keyword. Default value: ENERGY_WINDOW
valid keywords:
  • 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
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 expects a list of reals
ELECTRONIC_TEMPERATURE
ELECTRONIC_TEMPERATURE [K] 300
Electronic temperature in the case of Fermi-Dirac smearing
This optional keyword expects a real. Default unit: [K], default value: 3.0000000000000000E+02 K
variants: 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 expects a real. Default value: 1.0000000000000000E-10
WINDOW_SIZE
WINDOW_SIZE [eV] 0.3
Size of the energy window centred at the Fermi level
This optional keyword expects a real. Default unit: [hartree], default value: 0.0000000000000000E+00 hartree


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