Syntax:

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

Description:

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).

Properties:

Requires: lcao-params

Forbids: (None)

Allow multiple: no

Default: (None)

Back to: Input file documentation or Index of commands