movie.xyz

This file contains the positions (trajectory) of the atoms sampled at a given frequency. It is geenrated when invoking the dump_position keyword.

File format

This file is written in extended xyz format. Specifically, it reads:

number_of_atoms
frame_label
type_1 x1 y1 z1
...
number_of_atoms
frame_label
type_1 x1 y1 z1
...

  • The first line: number_of_atoms is the number of atoms for one frame.

  • The second line: frame_label is the frame label (starting from 0) within a run.

  • The third line: type_1 is the atom type for atom 1 and x1 y1 z1 are the position components (in units of Ångstrom) for this atom.

  • Then there are number_of_atoms - 1 additional lines for the current frame.

  • Then the pattern above is repeated.