[gpaw-users] trajectory file

Troels Kofoed Jacobsen tkjacobsen at gmail.com
Tue Mar 2 20:04:31 CET 2010


On Tue, Mar 02, 2010 at 12:43:33PM -0600, Daniel Torres wrote:
> Hi guys!
> Im using the following Py file. I notice that the trajectory file
> generated is empty. Is this normal?
> Best regards
> Dani

[snip]

> bulk.set_calculator(calc)
> traj = PickleTrajectory('cell.traj', 'w', bulk)
> relax = QuasiNewton(bulk)
> relax.run(fmax=0.01)
> energy = bulk.get_potential_energy()

Hi Daniel

You newer attach the traj object to the optimizer, so nothing is ever
written. You can do this like:

traj = PickleTrajectory('cell.traj', 'w', bulk)
relax = QuasiNewton(bulk)
relax.attach(traj)

OR

traj = PickleTrajectory('cell.traj', 'w', bulk)
relax = QuasiNewton(bulk, trajectory = traj)

OR simply

relax = QuasiNewton(bulk, trajectory = 'cell.traj')

Unless you for some reason need access to the trajectory object, I would
recommend the last as it is by far the simplest.

Best regards
Troels Kofoed Jacobsen


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