Occupation function parameters


keyword: calculation.occupationFunction.name

possible values: a string to describe the occupation function: FermiDirac: Fermi-Dirac distribution

default value: FermiDirac

description: The given function is used to determines the occupation of the electronic states.

an example:

calculation.occupationFunction.name = FermiDirac


keyword: calculation.occupationFunction.temperature

possible values: a double value

default value: 0 for open systems and 100 for closed systems.

description: electronic temperature of the system, in the unit of K. Although it is a physical property of the system, it is often used as a parameter to stabilize calculations in some cases. Note: the Boltzmann constant k = 8.617342e-05(eV/K) / 27.2113834(eV/Hartree) = 3.1668151e-06 (Hartree/K).

an example:

calculation.occupationFunction.temperature = 100