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adebe90315bfdf6190848b0cba3d55365e3f90a4
lammps/examples/USER/phonon/dynamical_matrix_command/Manual.md
charlie sievers adebe90315 Optimized Dynamical Matrix
2019-02-01 21:55:29 -08:00

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dynamical_matrix command

Syntax

dynamical_matrix group-ID style args keyword value ...
  • group-ID = ID of group of atoms to displace
  • style = regular or eskm
*regular* args = gamma
  gamma = finite difference displacement length
*eskm* 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 = *yes* or *no* or *gzip*

Examples

dynamical_matrix 1 regular 0.000001
dynamical_matrix 1 eskm 0.000001
dynamical_matrix 3 regular 0.00004 file dynmat.dat
dynamical_matrix 5 eskm 0.00000001 file dynamical.dat binary yes

Description

Calculate the dynamical matrix of the selected group.

Restrictions

None

Related commands

None

Default

The option defaults are file = "dynmat.dyn", binary = no