Geometry optimization, lattice vectors

[jrussell]

Dear ATK, I am a little confused about how to perform a geometry optimization where both cartesian coordinates and lattice vectors are optimized. Is this method still valid: http://quantumwise.com/forum/index.php?topic=29.msg77#msg77 Or is optimization of lattice vectors implied when you use disable_stress=false  in the OptimizeGeometry part of the input file?

Code

bulk_configuration = OptimizeGeometry(
        bulk_configuration,
        max_forces=0.05*eV/Ang,
        max_stress=5.0e-3*Units.eV/Units.Ang**3
        max_steps=2000,
        max_step_length=0.5*Ang,
        trajectory_filename='wire3-5traj.nc',
        disable_stress=False,
        optimizer_method=QuasiNewton(),
        )

I really appreciate the help! Sincerely, John

[Anders Blom]

No, the link you refer to is outdated. It was for an older version of ATK that did not implement the computation of the stress.

So for the current ATK, you are correct that the lattice vectors will be optimized if disable_stress is False.