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lammps-gran-kokkos/examples/USER/phonon/third_order_command/silicon/Manual.md

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third_order command

Syntax

third_order group-ID style args keyword value ...
  • group-ID = ID of group of atoms to displace
  • style = regular or ballistico
*regular* args = gamma
  gamma = finite difference displacement length
*ballistico* args = gamma
  gamma = finite difference displacement length
  • zero or more keyword/value pairs may be appended
  • keyword = file or binary
*file* value = output_file
  output_file = name of file to dump the dynamical matrix into
*binary* values = *no* or *gzip*

Examples

third_order 1 regular 0.000001
third_order 1 ballistico 0.000001
third_order 3 regular 0.00004 file third_order.dat
third_order 5 ballistico 0.00000001 file third_order.dat binary gzip

Description

Calculate the finite difference third order tensor of the selected group.

Restrictions

None

Related commands

None

Default

The option defaults are file = "third_order.dat", binary = no