JDFTx  1.7.0


elec-smearing <smearingType>=Cold|Fermi|Gauss|MP1 <smearingWidth>


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

  • Cold : Use the cold smearing function [21] to approximate zero temperature
  • Fermi: Use a Fermi-Dirac function for fillings
  • Gauss: Use a gaussian-based (erfc) function for fillings
  • MP1 : Use an order-1 Methfessel-Paxton [23] 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 remaining gaussian-based options: this convention results in roughly the same rate of k-point convergence for all smearing methods using the same width. However, the entropy contribution at the same width will follow the order Fermi > Gauss >> (Cold, MP1).


Requires:     lcao-params

Forbids:     (None)

Allow multiple:    no

Default:     (None)

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