The TRAJECTORY File

The TRAJECTORY file is a plain text file that contains the coordinates and the velocities of all atoms in atomic units, one line per atom in the order of how the atoms appear in the &ATOMS section of the input file. The format of each line is:

<nfi> <x-coord> <y-coord> <z-coord> <x-vel> <y-vel> <z-vel>

with nfi as the time step number. The frequency of writes to the file and other details can be adjusted with the TRAJECTORY keyword.

Please note, that CPMD does not apply the minimum image convention to these trajectory files, i.e. atoms are not replaced by their images, if they leave the supercell.