\(\renewcommand{\AA}{\text{Å}}\)

fix_modify AtC extrinsic electron_integration command

Syntax

fix_modify <AtC fixID> extrinsic electron_integration <integration_type> [<num_subcycle_steps>]

  • AtC fixID = ID of fix atc instance

  • extrinsic electron_integration = name of the AtC sub-command

  • integration_type = explicit or implicit or steady

  • num_subcycle_steps = number of subcycle steps for the electron time integration (optional)

Examples

fix_modify AtC extrinsic electron_integration implicit
fix_modify AtC extrinsic electron_integration explicit 100

Description

Switches between integration schemes for the electron temperature. The number of subcycling steps used to integrate the electron temperature for one LAMMPS timestep can be manually adjusted to capture fast electron dynamics.

Restrictions

For use only with the two_temperature type of the AtC fix (see fix atc command)

Default

implicit and subcycle_steps = 1