I got a parallel job to run which was very exciting, but unfortunately I am not certain
how to dump a XYZ file as a trajectory. I saw in the manual that I can save a trajectory
file as a .nc file:
Is there a way to extract the XYZ coordinates from the .nc file at the command line?
Or is there a way that I can dump the energy, lattice vectors, and cartesian coordinates
as part of the input file? I tried the "nlprint" command with the bulk configuration which
is great, but I can't use that command inside the optimizer section, only after its done.
Thanks for the help,