JDFTx  1.3.1
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
elec-smearing

Syntax:

elec-smearing <smearingType>=Cold|Fermi|Gauss <smearingWidth>

Description:

Use variable electronic fillings using a smearing function selected by <smearingType>:

  • Cold : Use the cold smearing function [18] to approximate zero temperature
  • Fermi: Use a Fermi-Dirac function for fillings
  • Gauss: Use a gaussian-based (erfc) function for fillings

with width set by <smearingWidth> in Hartrees. The width corresponds to kT (electronic temperature) for Fermi smearing, and sigma/2 for the Gauss and Cold smearing options: this convention results in roughly the same rate of k-point convergence for all three methods using the same width. However, the entropy contribution at the same width will follow the order Fermi > Gauss >> Cold.

Properties:

Requires:     lcao-params

Forbids:     fix-electron-density     fix-electron-potential

Allow multiple:    no

Default:     (None)

Back to: Input file documentation or Index of commands