The force.out output file

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Brief Description

This file contains the per-atom forces of the atoms sampled at a given frequency.

The keyword which produces the current file

File format

   fx_1(1) fy_1(1) fz_1(1)
   fx_2(1) fy_2(1) fz_2(1)
   ...
   fx_N(1) fy_N(1) fz_N(1)
   fx_1(2) fy_1(2) fz_1(2)
   vx_2(2) fy_2(2) fz_2(2)
   ...
   fx_N(2) fy_N(2) fz_N(2)
   ...

Explanations

  • There are three columns, corresponding to the [math]x[/math], [math]y[/math], and [math]z[/math] components of the force.
  • Each N consecutive lines correspond to one frame at a given time point.
  • The number of lines equals the number of frames times N.
  • fx_m(n) is the [math]x[/math] component of the m-th atom in the n-th frame.
  • fy_m(n) is the [math]y[/math] component of the m-th atom in the n-th frame.
  • fz_m(n) is the [math]z[/math] component of the m-th atom in the n-th frame.
  • Force components are in units of eV/A.