Commit cf1c31cd authored by charlie sievers's avatar charlie sievers
Browse files

Added third order, added documentation, took out extraneous lines, added documentation figures.

parent d357259c
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@@ -30,14 +30,29 @@ dynamical_matrix 5 eskm 0.00000001 file dynamical.dat binary yes :pre

[Description:]

Calculate the dynamical matrix of the selected group.
Calculate the dynamical matrix by finite difference of the selected group,

[Restrictions:]
:c,image(JPG/dynamical_matrix_dynmat.jpg)

where D is the dynamical matrix and Phi is the force constant matrix defined by

:c,image(JPG/dynamical_matrix_force_constant.jpg).

The output for the dynamical matrix is printed three elements at a time. The
three elements are the three beta elements for a respective i/alpha/j combination. 
Each line is printed in order of j increasing first, alpha second, and i last.

The command collects the entire dynamical matrix a single MPI rank,
so the memory requirements can be very significant for large systems.
If the style eskm is selected, the dynamical matrix will be in units of inverse squared
femtoseconds. These units will then conveniently leave frequencies in THz, where
frequencies, represented as omega, can be calculated from

:c, image(Eqs/dynamical_matrix_phonons.jpg)

[Restrictions:]

This command assumes a periodic system.
The command collects an array of nine times the number of atoms in a group
on every single MPI rank, so the memory requirements can be very significant
for large systems.

This command is part of the USER-PHONON package.  It is only enabled if
LAMMPS was built with that package.  See the "Build
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