SmearingFunction
SmearingFunction
Section States
Type integer
Default semiconducting
This is the function used to smear the electronic occupations.
It is ignored if the Occupations block is set.
Options:
- semiconducting:
Semiconducting occupations, i.e. the lowest lying states are occupied
until no more electrons are left.
- fermi_dirac:
Simple Fermi-Dirac distribution. In this case, Smearing has
the meaning of an electronic temperature. DN Mermin, Phys. Rev. 137, A1441 (1965).
- cold_smearing:
N Marzari, D Vanderbilt, A De Vita, and MC Payne, Phys. Rev. Lett. 82, 3296 (1999).
- methfessel_paxton:
M Methfessel and AT Paxton, Phys. Rev. B 40, 3616 (1989).
In this case, the variable SmearingMPOrder sets the order of the smearing.
Occupations may be negative.
- spline_smearing:
Nearly identical to Gaussian smearing.
JM Holender, MJ Gillan, MC Payne, and AD Simpson, Phys. Rev. B 52, 967 (1995).