Hi ATK,
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:
OptimizeGeometry(
bulk_configuration,
max_forces=0.05*eV/Ang,
max_steps=200,
max_step_length=0.5*Ang,
trajectory_filename='traj.nc')
disable_stress=True,
optimizer_method=QuasiNewton(),
)
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,
John